Breaking free from chemical spreadsheets.

PubMed

Segall, Matthew; Champness, Ed; Leeding, Chris; Chisholm, James; Hunt, Peter; Elliott, Alex; Garcia-Martinez, Hector; Foster, Nick; Dowling, Samuel

2015-09-01

Drug discovery scientists often consider compounds and data in terms of groups, such as chemical series, and relationships, representing similarity or structural transformations, to aid compound optimisation. This is often supported by chemoinformatics algorithms, for example clustering and matched molecular pair analysis. However, chemistry software packages commonly present these data as spreadsheets or form views that make it hard to find relevant patterns or compare related compounds conveniently. Here, we review common data visualisation and analysis methods used to extract information from chemistry data. We introduce a new framework that enables scientists to work flexibly with drug discovery data to reflect their thought processes and interact with the output of algorithms to identify key structure-activity relationships and guide further optimisation intuitively. Copyright © 2015 Elsevier Ltd. All rights reserved.

The interaction of flavonoid-lysozyme and the relationship between molecular structure of flavonoids and their binding activity to lysozyme.

PubMed

Yang, Ran; Yu, Lanlan; Zeng, Huajin; Liang, Ruiling; Chen, Xiaolan; Qu, Lingbo

2012-11-01

In this work, the interactions of twelve structurally different flavonoids with Lysozyme (Lys) were studied by fluorescence quenching method. The interaction mechanism and binding properties were investigated. It was found that the binding capacities of flavonoids to Lys were highly depend on the number and position of hydrogen, the kind and position of glycosyl. To explore the selectivity of the bindings of flavonoids with Lys, the structure descriptors of the flavonoids were calculated under QSAR software package of Cerius2, the quantitative relationship between the structures of flavonoids and their binding activities to Lys (QSAR) was performed through genetic function approximation (GFA) regression analysis. The QSAR regression equation was K(A) = 37850.460 + 1630.01Dipole +3038.330HD-171.795MR. (r = 0.858, r(CV)(2) = 0.444, F((11,3)) = 7.48), where K(A) is binding constants, Dipole, HD and MR was dipole moment, number of hydrogen-bond donor and molecular refractivity, respectively. The obtained results make us understand better how the molecular structures influencing their binding to protein which may open up new avenues for the design of the most suitable flavonoids derivatives with structure variants.

Deep Eutectic Solvents as Convenient Media for Synthesis of Novel Coumarinyl Schiff Bases and Their QSAR Studies.

PubMed

Molnar, Maja; Komar, Mario; Brahmbhatt, Harshad; Babić, Jurislav; Jokić, Stela; Rastija, Vesna

2017-09-05

Deep eutectic solvents, as green and environmentally friendly media, were utilized in the synthesis of novel coumarinyl Schiff bases. Novel derivatives were synthesized from 2-((4-methyl-2-oxo-2 H -chromen-7-yl)oxy)acetohydrazide and corresponding aldehyde in choline chloride:malonic acid (1:1) based deep eutectic solvent. In these reactions, deep eutectic solvent acted as a solvent and catalyst as well. Novel Schiff bases were synthesized in high yields (65-75%) with no need for further purification, and their structures were confirmed by mass spectra, ¹H and 13 C NMR. Furthermore, their antioxidant activity was determined and compared to antioxidant activity of previously synthesized derivatives, thus investigating their structure-activity relationship utilizing quantitative structure-activity relationship QSAR studies. Calculation of molecular descriptors has been performed by DRAGON software. The best QSAR model ( R tr = 0.636; R ext = 0.709) obtained with three descriptors ( MATS3m , Mor22u , Hy ) implies that the pairs of atoms higher mass at the path length 3, three-dimensional arrangement of atoms at scattering parameter s = 21 Å - ¹, and higher number of hydrophilic groups (-OH, -NH) enhanced antioxidant activity. Electrostatic potential surface of the most active compounds showed possible regions for donation of electrons to 1,1-diphenyl-2-picryhydrazyl (DPPH) radicals.

Contingency theoretic methodology for agent-based web-oriented manufacturing systems

NASA Astrophysics Data System (ADS)

Durrett, John R.; Burnell, Lisa J.; Priest, John W.

2000-12-01

The development of distributed, agent-based, web-oriented, N-tier Information Systems (IS) must be supported by a design methodology capable of responding to the convergence of shifts in business process design, organizational structure, computing, and telecommunications infrastructures. We introduce a contingency theoretic model for the use of open, ubiquitous software infrastructure in the design of flexible organizational IS. Our basic premise is that developers should change in the way they view the software design process from a view toward the solution of a problem to one of the dynamic creation of teams of software components. We postulate that developing effective, efficient, flexible, component-based distributed software requires reconceptualizing the current development model. The basic concepts of distributed software design are merged with the environment-causes-structure relationship from contingency theory; the task-uncertainty of organizational- information-processing relationships from information processing theory; and the concept of inter-process dependencies from coordination theory. Software processes are considered as employees, groups of processes as software teams, and distributed systems as software organizations. Design techniques already used in the design of flexible business processes and well researched in the domain of the organizational sciences are presented. Guidelines that can be utilized in the creation of component-based distributed software will be discussed.

Maximum Likelihood Estimation of Nonlinear Structural Equation Models with Ignorable Missing Data

ERIC Educational Resources Information Center

Lee, Sik-Yum; Song, Xin-Yuan; Lee, John C. K.

2003-01-01

The existing maximum likelihood theory and its computer software in structural equation modeling are established on the basis of linear relationships among latent variables with fully observed data. However, in social and behavioral sciences, nonlinear relationships among the latent variables are important for establishing more meaningful models…

RipleyGUI: software for analyzing spatial patterns in 3D cell distributions

PubMed Central

Hansson, Kristin; Jafari-Mamaghani, Mehrdad; Krieger, Patrik

2013-01-01

The true revolution in the age of digital neuroanatomy is the ability to extensively quantify anatomical structures and thus investigate structure-function relationships in great detail. To facilitate the quantification of neuronal cell patterns we have developed RipleyGUI, a MATLAB-based software that can be used to detect patterns in the 3D distribution of cells. RipleyGUI uses Ripley's K-function to analyze spatial distributions. In addition the software contains statistical tools to determine quantitative statistical differences, and tools for spatial transformations that are useful for analyzing non-stationary point patterns. The software has a graphical user interface making it easy to use without programming experience, and an extensive user manual explaining the basic concepts underlying the different statistical tools used to analyze spatial point patterns. The described analysis tool can be used for determining the spatial organization of neurons that is important for a detailed study of structure-function relationships. For example, neocortex that can be subdivided into six layers based on cell density and cell types can also be analyzed in terms of organizational principles distinguishing the layers. PMID:23658544

Relationship between molecular connectivity and carcinogenic activity: a confirmation with a new software program based on graph theory.

PubMed Central

Malacarne, D; Pesenti, R; Paolucci, M; Parodi, S

1993-01-01

For a database of 826 chemicals tested for carcinogenicity, we fragmented the structural formula of the chemicals into all possible contiguous-atom fragments with size between two and eight (nonhydrogen) atoms. The fragmentation was obtained using a new software program based on graph theory. We used 80% of the chemicals as a training set and 20% as a test set. The two sets were obtained by random sorting. From the training sets, an average (8 computer runs with independently sorted chemicals) of 315 different fragments were significantly (p < 0.125) associated with carcinogenicity or lack thereof. Even using this relatively low level of statistical significance, 23% of the molecules of the test sets lacked significant fragments. For 77% of the molecules of the test sets, we used the presence of significant fragments to predict carcinogenicity. The average level of accuracy of the predictions in the test sets was 67.5%. Chemicals containing only positive fragments were predicted with an accuracy of 78.7%. The level of accuracy was around 60% for chemicals characterized by contradictory fragments or only negative fragments. In a parallel manner, we performed eight paired runs in which carcinogenicity was attributed randomly to the molecules of the training sets. The fragments generated by these pseudo-training sets were devoid of any predictivity in the corresponding test sets. Using an independent software program, we confirmed (for the complex biological endpoint of carcinogenicity) the validity of a structure-activity relationship approach of the type proposed by Klopman and Rosenkranz with their CASE program. Images Figure 1. Figure 2. Figure 3. Figure 4. Figure 5. Figure 6. PMID:8275991

Implementation of an ADME enabling selection and visualization tool for drug discovery.

PubMed

Stoner, Chad L; Gifford, Eric; Stankovic, Charles; Lepsy, Christopher S; Brodfuehrer, Joanne; Prasad, J V N Vara; Surendran, Narayanan

2004-05-01

The pharmaceutical industry has large investments in compound library enrichment, high throughput biological screening, and biopharmaceutical (ADME) screening. As the number of compounds submitted for in vitro ADME screens increases, data analysis, interpretation, and reporting will become rate limiting in providing ADME-structure-activity relationship information to guide the synthetic strategy for chemical series. To meet these challenges, a software tool was developed and implemented that enables scientists to explore in vitro and in silico ADME and chemistry data in a multidimensional framework. The present work integrates physicochemical and ADME data, encompassing results for Caco-2 permeability, human liver microsomal half-life, rat liver microsomal half-life, kinetic solubility, measured log P, rule of 5 descriptors (molecular weight, hydrogen bond acceptors, hydrogen bond donors, calculated log P), polar surface area, chemical stability, and CYP450 3A4 inhibition. To facilitate interpretation of this data, a semicustomized software solution using Spotfire was designed that allows for multidimensional data analysis and visualization. The solution also enables simultaneous viewing and export of chemical structures with the corresponding ADME properties, enabling a more facile analysis of ADME-structure-activity relationship. In vitro and in silico ADME data were generated for 358 compounds from a series of human immunodeficiency virus protease inhibitors, resulting in a data set of 5370 experimental values which were subsequently analyzed and visualized using the customized Spotfire application. Implementation of this analysis and visualization tool has accelerated the selection of molecules for further development based on optimum ADME characteristics, and provided medicinal chemistry with specific, data driven structural recommendations for improvements in the ADME profile. Copyright 2004 Wiley-Liss, Inc. and the American Pharmacists Association J Pharm Sci 93: 1131-1141, 2004

An undergraduate laboratory activity on molecular dynamics simulations.

PubMed

Spitznagel, Benjamin; Pritchett, Paige R; Messina, Troy C; Goadrich, Mark; Rodriguez, Juan

2016-01-01

Vision and Change [AAAS, 2011] outlines a blueprint for modernizing biology education by addressing conceptual understanding of key concepts, such as the relationship between structure and function. The document also highlights skills necessary for student success in 21st century Biology, such as the use of modeling and simulation. Here we describe a laboratory activity that allows students to investigate the dynamic nature of protein structure and function through the use of a modeling technique known as molecular dynamics (MD). The activity takes place over two lab periods that are 3 hr each. The first lab period unpacks the basic approach behind MD simulations, beginning with the kinematic equations that all bioscience students learn in an introductory physics course. During this period students are taught rudimentary programming skills in Python while guided through simple modeling exercises that lead up to the simulation of the motion of a single atom. In the second lab period students extend concepts learned in the first period to develop skills in the use of expert MD software. Here students simulate and analyze changes in protein conformation resulting from temperature change, solvation, and phosphorylation. The article will describe how these activities can be carried out using free software packages, including Abalone and VMD/NAMD. © 2016 The International Union of Biochemistry and Molecular Biology.

Structure-based design and biological evaluation of novel 2-(indol-2-yl) thiazole derivatives as xanthine oxidase inhibitors.

PubMed

Song, Jeong Uk; Jang, Jae Wan; Kim, Tae Hun; Park, Heuisul; Park, Wan Su; Jung, Sang-Hun; Kim, Geun Tae

2016-02-01

Inhibition of xanthine oxidase (XO) has obviously been a central concept for controlling hyperuricemia, which causes serious and painful inflammatory arthritis disease such as gout. We discovered a series of novel 2-(indol-2-yl)thiazole derivatives as XO inhibitors at the level of nanomolar activity. Structure-guided design using molecular modeling program (Accelrys Software program) provided an excellent basis for optimization of 2-(indol-2-yl)thiazole compounds. Structure-activity relationship indicated that hydrophobic alkoxy group (isopropoxy, cyclopentoxy) at 5-position and hydrogen binding acceptor (NO2, CN) at 7-position of indole ring appear as critical functional groups. Among the compounds, 2-(7-nitro-5-isopropoxy-indol-2-yl)-4-methylthiazole-5-carboxylic acid (9m) exhibits the most potent XO inhibitory activity (IC50 value: 5.1 nM) and the excellent uric acid lowering activity in potassium oxonate induced hyperuricemic rat model. Copyright © 2016. Published by Elsevier Ltd.

The QSAR study of flavonoid-metal complexes scavenging rad OH free radical

NASA Astrophysics Data System (ADS)

Wang, Bo-chu; Qian, Jun-zhen; Fan, Ying; Tan, Jun

2014-10-01

Flavonoid-metal complexes have antioxidant activities. However, quantitative structure-activity relationships (QSAR) of flavonoid-metal complexes and their antioxidant activities has still not been tackled. On the basis of 21 structures of flavonoid-metal complexes and their antioxidant activities for scavenging rad OH free radical, we optimised their structures using Gaussian 03 software package and we subsequently calculated and chose 18 quantum chemistry descriptors such as dipole, charge and energy. Then we chose several quantum chemistry descriptors that are very important to the IC50 of flavonoid-metal complexes for scavenging rad OH free radical through method of stepwise linear regression, Meanwhile we obtained 4 new variables through the principal component analysis. Finally, we built the QSAR models based on those important quantum chemistry descriptors and the 4 new variables as the independent variables and the IC50 as the dependent variable using an Artificial Neural Network (ANN), and we validated the two models using experimental data. These results show that the two models in this paper are reliable and predictable.

Synthesis and evaluation of phenylisoserine derivatives for the SARS-CoV 3CL protease inhibitor.

PubMed

Konno, Hiroyuki; Onuma, Takumi; Nitanai, Ikumi; Wakabayashi, Masaki; Yano, Shigekazu; Teruya, Kenta; Akaji, Kenichi

2017-06-15

Synthesis and evaluation of new scaffold phenylisoserine derivatives connected with the essential functional groups against SARS CoV 3CL protease are described. The phenylisoserine backbone was found by simulation on GOLD software and the structure activity relationship study of phenylisoserine derivatives gave SK80 with an IC 50 value of 43μM against SARS CoV 3CL R188I mutant protease. Copyright © 2017 Elsevier Ltd. All rights reserved.

Student Use of Scaffolding Software: Relationships with Motivation and Conceptual Understanding

ERIC Educational Resources Information Center

Butler, Kyle A.; Lumpe, Andrew

2008-01-01

This study was designed to theoretically articulate and empirically assess the role of computer scaffolds. In this project, several examples of educational software were developed to scaffold the learning of students performing high level cognitive activities. The software used in this study, Artemis, focused on scaffolding the learning of…

Large scale database scrubbing using object oriented software components.

PubMed

Herting, R L; Barnes, M R

1998-01-01

Now that case managers, quality improvement teams, and researchers use medical databases extensively, the ability to share and disseminate such databases while maintaining patient confidentiality is paramount. A process called scrubbing addresses this problem by removing personally identifying information while keeping the integrity of the medical information intact. Scrubbing entire databases, containing multiple tables, requires that the implicit relationships between data elements in different tables of the database be maintained. To address this issue we developed DBScrub, a Java program that interfaces with any JDBC compliant database and scrubs the database while maintaining the implicit relationships within it. DBScrub uses a small number of highly configurable object-oriented software components to carry out the scrubbing. We describe the structure of these software components and how they maintain the implicit relationships within the database.

Built-in active sensing diagnostic system for civil infrastructure systems

NASA Astrophysics Data System (ADS)

Wu, Fan; Chang, Fu-Kuo

2001-07-01

A reliable, robust monitoring system can improve the maintenance of and provide safety protection for civil structures and therefore prolong their service lives. A built-in, active sensing diagnostic technique for civil structures has been under investigation. In this technique, piezoelectric materials are used as sensors/actuators to receive and generate signals. The transducers are embedded in reinforced concrete (RC) beams and are designed to detect damage, particularly debonding damage between the reinforcing bars and concrete. This paper presents preliminary results from a feasibility study of the technology. Laboratory experiments performed on RC beams, with piezo-electric sensors and actuators mounted on reinforced steel bars, have clearly demonstrated that the proposed technique could detect debonding damage. Analytical work, using a special purpose finite-element software, PZFlex, was also conducted to interpret the relationship between the measured data and actual debonding damage. Effectiveness of the proposed technique for detecting debonding damage in civil structures has been demonstrated.

[The development and evaluation of software to verify diagnostic accuracy].

PubMed

Jensen, Rodrigo; de Moraes Lopes, Maria Helena Baena; Silveira, Paulo Sérgio Panse; Ortega, Neli Regina Siqueira

2012-02-01

This article describes the development and evaluation of software that verifies the accuracy of diagnoses made by nursing students. The software was based on a model that uses fuzzy logic concepts, including PERL, the MySQL database for Internet accessibility, and the NANDA-I 2007-2008 classification system. The software was evaluated in terms of its technical quality and usability through specific instruments. The activity proposed in the software involves four stages in which students establish the relationship values between nursing diagnoses, defining characteristics/risk factors and clinical cases. The relationship values determined by students are compared to those of specialists, generating performance scores for the students. In the evaluation, the software demonstrated satisfactory outcomes regarding the technical quality and, according to the students, helped in their learning and may become an educational tool to teach the process of nursing diagnosis.

Impact of Requirements Quality on Project Success or Failure

NASA Astrophysics Data System (ADS)

Tamai, Tetsuo; Kamata, Mayumi Itakura

We are interested in the relationship between the quality of the requirements specifications for software projects and the subsequent outcome of the projects. To examine this relationship, we investigated 32 projects started and completed between 2003 and 2005 by the software development division of a large company in Tokyo. The company has collected reliable data on requirements specification quality, as evaluated by software quality assurance teams, and overall project performance data relating to cost and time overruns. The data for requirements specification quality were first converted into a multiple-dimensional space, with each dimension corresponding to an item of the recommended structure for software requirements specifications (SRS) defined in IEEE Std. 830-1998. We applied various statistical analysis methods to the SRS quality data and project outcomes.

Identifying Novel Molecular Structures for Advanced Melanoma by Ligand-Based Virtual Screening

PubMed Central

Wang, Zhao; Lu, Yan; Seibel, William; Miller, Duane D.; Li, Wei

2009-01-01

We recently discovered a new class of thiazole analogs that are highly potent against melanoma cells. To expand the structure-activity relationship study and to explore potential new molecular scaffolds, we performed extensive ligand-based virtual screening against a compound library containing 342,910 small molecules. Two different approaches of virtual screening were carried out using the structure of our lead molecule: 1) connectivity-based search using Scitegic Pipeline Pilot from Accelerys and 2) molecular shape similarity search using Schrodinger software. Using a testing compound library, both approaches can rank similar compounds very high and rank dissimilar compounds very low, thus validating our screening methods. Structures identified from these searches were analyzed, and selected compounds were tested in vitro to assess their activity against melanoma cancer cell lines. Several molecules showed good anticancer activity. While none of the identified compounds showed better activity than our lead compound, they provided important insight into structural modifications for our lead compound and also provided novel platforms on which we can optimize new classes of anticancer compounds. One of the newly synthesized analogs based on this virtual screening has improved potency and selectivity against melanoma. PMID:19445498

MFV-class: a multi-faceted visualization tool of object classes.

PubMed

Zhang, Zhi-meng; Pan, Yun-he; Zhuang, Yue-ting

2004-11-01

Classes are key software components in an object-oriented software system. In many industrial OO software systems, there are some classes that have complicated structure and relationships. So in the processes of software maintenance, testing, software reengineering, software reuse and software restructure, it is a challenge for software engineers to understand these classes thoroughly. This paper proposes a class comprehension model based on constructivist learning theory, and implements a software visualization tool (MFV-Class) to help in the comprehension of a class. The tool provides multiple views of class to uncover manifold facets of class contents. It enables visualizing three object-oriented metrics of classes to help users focus on the understanding process. A case study was conducted to evaluate our approach and the toolkit.

A measurement system for large, complex software programs

NASA Technical Reports Server (NTRS)

Rone, Kyle Y.; Olson, Kitty M.; Davis, Nathan E.

1994-01-01

This paper describes measurement systems required to forecast, measure, and control activities for large, complex software development and support programs. Initial software cost and quality analysis provides the foundation for meaningful management decisions as a project evolves. In modeling the cost and quality of software systems, the relationship between the functionality, quality, cost, and schedule of the product must be considered. This explicit relationship is dictated by the criticality of the software being developed. This balance between cost and quality is a viable software engineering trade-off throughout the life cycle. Therefore, the ability to accurately estimate the cost and quality of software systems is essential to providing reliable software on time and within budget. Software cost models relate the product error rate to the percent of the project labor that is required for independent verification and validation. The criticality of the software determines which cost model is used to estimate the labor required to develop the software. Software quality models yield an expected error discovery rate based on the software size, criticality, software development environment, and the level of competence of the project and developers with respect to the processes being employed.

Investigating the Relationships among Metacognitive Strategy Training, Willingness to Read English Medical Texts, and Reading Comprehension Ability Using Structural Equation Modeling

ERIC Educational Resources Information Center

Hassanpour, Masoumeh; Ghonsooly, Behzad; Nooghabi, Mehdi Jabbari; Shafiee, Mohammad Naser

2017-01-01

This quasi-experimental study examined the relationship between students' metacognitive awareness and willingness to read English medical texts. So, a model was proposed and tested using structural equation modeling (SEM) with R software. Participants included 98 medical students of two classes. One class was assigned as the control group and the…

Application of data mining approaches to drug delivery.

PubMed

Ekins, Sean; Shimada, Jun; Chang, Cheng

2006-11-30

Computational approaches play a key role in all areas of the pharmaceutical industry from data mining, experimental and clinical data capture to pharmacoeconomics and adverse events monitoring. They will likely continue to be indispensable assets along with a growing library of software applications. This is primarily due to the increasingly massive amount of biology, chemistry and clinical data, which is now entering the public domain mainly as a result of NIH and commercially funded projects. We are therefore in need of new methods for mining this mountain of data in order to enable new hypothesis generation. The computational approaches include, but are not limited to, database compilation, quantitative structure activity relationships (QSAR), pharmacophores, network visualization models, decision trees, machine learning algorithms and multidimensional data visualization software that could be used to improve drug delivery after mining public and/or proprietary data. We will discuss some areas of unmet needs in the area of data mining for drug delivery that can be addressed with new software tools or databases of relevance to future pharmaceutical projects.

Avionics Simulation, Development and Software Engineering

NASA Technical Reports Server (NTRS)

2002-01-01

During this reporting period, all technical responsibilities were accomplished as planned. A close working relationship was maintained with personnel of the MSFC Avionics Department Software Group (ED14), the MSFC EXPRESS Project Office (FD31), and the Huntsville Boeing Company. Accomplishments included: performing special tasks; supporting Software Review Board (SRB), Avionics Test Bed (ATB), and EXPRESS Software Control Panel (ESCP) activities; participating in technical meetings; and coordinating issues between the Boeing Company and the MSFC Project Office.

Quantitative structure-activity relationship: promising advances in drug discovery platforms.

PubMed

Wang, Tao; Wu, Mian-Bin; Lin, Jian-Ping; Yang, Li-Rong

2015-12-01

Quantitative structure-activity relationship (QSAR) modeling is one of the most popular computer-aided tools employed in medicinal chemistry for drug discovery and lead optimization. It is especially powerful in the absence of 3D structures of specific drug targets. QSAR methods have been shown to draw public attention since they were first introduced. In this review, the authors provide a brief discussion of the basic principles of QSAR, model development and model validation. They also highlight the current applications of QSAR in different fields, particularly in virtual screening, rational drug design and multi-target QSAR. Finally, in view of recent controversies, the authors detail the challenges faced by QSAR modeling and the relevant solutions. The aim of this review is to show how QSAR modeling can be applied in novel drug discovery, design and lead optimization. QSAR should intentionally be used as a powerful tool for fragment-based drug design platforms in the field of drug discovery and design. Although there have been an increasing number of experimentally determined protein structures in recent years, a great number of protein structures cannot be easily obtained (i.e., membrane transport proteins and G-protein coupled receptors). Fragment-based drug discovery, such as QSAR, could be applied further and have a significant role in dealing with these problems. Moreover, along with the development of computer software and hardware, it is believed that QSAR will be increasingly important.

Lattice enumeration for inverse molecular design using the signature descriptor.

PubMed

Martin, Shawn

2012-07-23

We describe an inverse quantitative structure-activity relationship (QSAR) framework developed for the design of molecular structures with desired properties. This framework uses chemical fragments encoded with a molecular descriptor known as a signature. It solves a system of linear constrained Diophantine equations to reorganize the fragments into novel molecular structures. The method has been previously applied to problems in drug and materials design but has inherent computational limitations due to the necessity of solving the Diophantine constraints. We propose a new approach to overcome these limitations using the Fincke-Pohst algorithm for lattice enumeration. We benchmark the new approach against previous results on LFA-1/ICAM-1 inhibitory peptides, linear homopolymers, and hydrofluoroether foam blowing agents. Software implementing the new approach is available at www.cs.otago.ac.nz/homepages/smartin.

The structure-AChE inhibitory activity relationships study in a series of pyridazine analogues.

PubMed

Saracoglu, M; Kandemirli, F

2009-07-01

The structure-activity relationships (SAR) are investigated by means of the Electronic-Topological Method (ETM) followed by the Neural Networks application (ETM-NN) for a class of anti-cholinesterase inhibitors (AChE, 53 molecules) being pyridazine derivatives. AChE activities of the series were measured in IC(50) units, and relative to the activity levels, the series was partitioned into classes of active and inactive compounds. Based on pharmacophores and antipharmacophores calculated by the ETM-software as sub-matrices containing important spatial and electronic characteristics, a system for the activity prognostication is developed. Input data for the ETM were taken as the results of conformational and quantum-mechanics calculations. To predict the activity, we used one of the most well known neural networks, namely, the feed-forward neural networks (FFNNs) trained with the back propagation algorithm. The supervised learning was performed using a variant of FFNN known as the Associative Neural Networks (ASNN). The result of the testing revealed that the high ETM's ability of predicting both activity and inactivity of potential AChE inhibitors. Analysis of HOMOs for the compounds containing Ph1 and APh1 has shown that atoms with the highest values of the atomic orbital coefficients are mainly those atoms that enter into the pharmacophores. Thus, the set of pharmacophores and antipharmacophores found as the result of this study forms a basis for a system of the anti-cholinesterase activity prediction.

A topological substructural molecular design approach for predicting mutagenesis end-points of alpha, beta-unsaturated carbonyl compounds.

PubMed

Pérez-Garrido, Alfonso; Helguera, Aliuska Morales; López, Gabriel Caravaca; Cordeiro, M Natália D S; Escudero, Amalio Garrido

2010-01-31

Chemically reactive, alpha, beta-unsaturated carbonyl compounds are common environmental pollutants able to produce a wide range of adverse effects, including, e.g. mutagenicity. This toxic property can often be related to chemical structure, in particular to specific molecular substructures or fragments (alerts), which can then be used in specialized software or expert systems for predictive purposes. In the past, there have been many attempts to predict the mutagenicity of alpha, beta-unsaturated carbonyl compounds through quantitative structure activity relationships (QSAR) but considering only one exclusive endpoint: the Ames test. Besides, even though those studies give a comprehensive understanding of the phenomenon, they do not provide substructural information that could be useful forward improving expert systems based on structural alerts (SAs). This work reports an evaluation of classification models to probe the mutagenic activity of alpha, beta-unsaturated carbonyl compounds over two endpoints--the Ames and mammalian cell gene mutation tests--based on linear discriminant analysis along with the topological Substructure molecular design (TOPS-MODE) approach. The obtained results showed the better ability of the TOPS-MODE approach in flagging structural alerts for the mutagenicity of these compounds compared to the expert system TOXTREE. Thus, the application of the present QSAR models can aid toxicologists in risk assessment and in prioritizing testing, as well as in the improvement of expert systems, such as the TOXTREE software, where SAs are implemented. 2009 Elsevier Ireland Ltd. All rights reserved.

Molecular mechanics and dynamics characterization of an in silico mutated protein: a stand-alone lab module or support activity for in vivo and in vitro analyses of targeted proteins.

PubMed

Chiang, Harry; Robinson, Lucy C; Brame, Cynthia J; Messina, Troy C

2013-01-01

Over the past 20 years, the biological sciences have increasingly incorporated chemistry, physics, computer science, and mathematics to aid in the development and use of mathematical models. Such combined approaches have been used to address problems from protein structure-function relationships to the workings of complex biological systems. Computer simulations of molecular events can now be accomplished quickly and with standard computer technology. Also, simulation software is freely available for most computing platforms, and online support for the novice user is ample. We have therefore created a molecular dynamics laboratory module to enhance undergraduate student understanding of molecular events underlying organismal phenotype. This module builds on a previously described project in which students use site-directed mutagenesis to investigate functions of conserved sequence features in members of a eukaryotic protein kinase family. In this report, we detail the laboratory activities of a MD module that provide a complement to phenotypic outcomes by providing a hypothesis-driven and quantifiable measure of predicted structural changes caused by targeted mutations. We also present examples of analyses students may perform. These laboratory activities can be integrated with genetics or biochemistry experiments as described, but could also be used independently in any course that would benefit from a quantitative approach to protein structure-function relationships. Copyright © 2013 Wiley Periodicals, Inc.

Multimodality Data Integration in Epilepsy

PubMed Central

Muzik, Otto; Chugani, Diane C.; Zou, Guangyu; Hua, Jing; Lu, Yi; Lu, Shiyong; Asano, Eishi; Chugani, Harry T.

2007-01-01

An important goal of software development in the medical field is the design of methods which are able to integrate information obtained from various imaging and nonimaging modalities into a cohesive framework in order to understand the results of qualitatively different measurements in a larger context. Moreover, it is essential to assess the various features of the data quantitatively so that relationships in anatomical and functional domains between complementing modalities can be expressed mathematically. This paper presents a clinically feasible software environment for the quantitative assessment of the relationship among biochemical functions as assessed by PET imaging and electrophysiological parameters derived from intracranial EEG. Based on the developed software tools, quantitative results obtained from individual modalities can be merged into a data structure allowing a consistent framework for advanced data mining techniques and 3D visualization. Moreover, an effort was made to derive quantitative variables (such as the spatial proximity index, SPI) characterizing the relationship between complementing modalities on a more generic level as a prerequisite for efficient data mining strategies. We describe the implementation of this software environment in twelve children (mean age 5.2 ± 4.3 years) with medically intractable partial epilepsy who underwent both high-resolution structural MR and functional PET imaging. Our experiments demonstrate that our approach will lead to a better understanding of the mechanisms of epileptogenesis and might ultimately have an impact on treatment. Moreover, our software environment holds promise to be useful in many other neurological disorders, where integration of multimodality data is crucial for a better understanding of the underlying disease mechanisms. PMID:17710251

QSAR and 3D-QSAR studies applied to compounds with anticonvulsant activity.

PubMed

Garro Martinez, Juan C; Vega-Hissi, Esteban G; Andrada, Matías F; Estrada, Mario R

2015-01-01

Quantitative structure-activity relationships (QSAR and 3D-QSAR) have been applied in the last decade to obtain a reliable statistical model for the prediction of the anticonvulsant activities of new chemical entities. However, despite the large amount of information on QSAR, no recent review has published and discussed this data in detail. In this review, the authors provide a detailed discussion of QSAR studies that have been applied to compounds with anticonvulsant activity published between the years 2003 and 2013. They also evaluate the mathematical approaches and the main software used to develop the QSAR and 3D-QSAR model. QSAR methodologies continue to attract the attention of researchers and provide valuable information for the development of new potentially active compounds including those with anticonvulsant activity. This has been helped in part by improvements in the size and performance of computers; the development of specific software and the development of novel molecular descriptors, which have given rise to new and more predictive QSAR models. The extensive development of descriptors, and the way by which descriptor values are derived, have allowed the evolution of the QSAR methods. This evolution could strengthen the QSAR methods as an important tool in research and development of new and more potent anticonvulsant agents.

International Space Station (ISS) Expedite the Process of Experiments to Space Station (EXPRESS) Racks Software Support

NASA Technical Reports Server (NTRS)

2003-01-01

bd Systems personnel accomplished the technical responsibilities for this reporting period, as planned. A close working relationship was maintained with personnel of the MSFC Avionics Department Software Group (ED 14), the MSFC EXPRESS Project Office (FD3 l), and the Huntsville Boeing Company. Work accomplishments included the support of SRB activities, ATB activities, ESCP activities, participating in technical meetings, coordinating issues between the Boeing Company and the MSFC Project Office, and performing special tasks as requested.

Spatio-Temporal Story Mapping Animation Based On Structured Causal Relationships Of Historical Events

NASA Astrophysics Data System (ADS)

Inoue, Y.; Tsuruoka, K.; Arikawa, M.

2014-04-01

In this paper, we proposed a user interface that displays visual animations on geographic maps and timelines for depicting historical stories by representing causal relationships among events for time series. We have been developing an experimental software system for the spatial-temporal visualization of historical stories for tablet computers. Our proposed system makes people effectively learn historical stories using visual animations based on hierarchical structures of different scale timelines and maps.

Usability: a critical success factor for managing change in the clinical info-structure.

PubMed

Kay, S

2005-06-01

There can be no doubt that the clinical info-structure is being significantly enriched with the deployment of new systems throughout the health sector. From a technological perspective, the initial emphasis has been mainly on functionality and only latterly on the usability of these clinical information systems. However, the large scale and rapid pace of the changes being wrought in the health sector will have a major impact on clinicians and patients, not least in how they interact with the technology. Therefore, it is not only hardware and software but people-ware, too, that needs to be actively managed; not simply a one-off functional specification but an ongoing, complex relationship. Usability is the human factor that encompasses the ethical, educational, and evaluative aspects of design. There is also a strong case for regarding usability of clinical information systems as a key critical success factor for the management of change within the health-care domain. In particular, the relationship between usability, and education and training is examined.

Are Models Easier to Understand than Code? An Empirical Study on Comprehension of Entity-Relationship (ER) Models vs. Structured Query Language (SQL) Code

ERIC Educational Resources Information Center

Sanchez, Pablo; Zorrilla, Marta; Duque, Rafael; Nieto-Reyes, Alicia

2011-01-01

Models in Software Engineering are considered as abstract representations of software systems. Models highlight relevant details for a certain purpose, whereas irrelevant ones are hidden. Models are supposed to make system comprehension easier by reducing complexity. Therefore, models should play a key role in education, since they would ease the…

Freely-available, true-color volume rendering software and cryohistology data sets for virtual exploration of the temporal bone anatomy.

PubMed

Kahrs, Lüder Alexander; Labadie, Robert Frederick

2013-01-01

Cadaveric dissection of temporal bone anatomy is not always possible or feasible in certain educational environments. Volume rendering using CT and/or MRI helps understanding spatial relationships, but they suffer in nonrealistic depictions especially regarding color of anatomical structures. Freely available, nonstained histological data sets and software which are able to render such data sets in realistic color could overcome this limitation and be a very effective teaching tool. With recent availability of specialized public-domain software, volume rendering of true-color, histological data sets is now possible. We present both feasibility as well as step-by-step instructions to allow processing of publicly available data sets (Visible Female Human and Visible Ear) into easily navigable 3-dimensional models using free software. Example renderings are shown to demonstrate the utility of these free methods in virtual exploration of the complex anatomy of the temporal bone. After exploring the data sets, the Visible Ear appears more natural than the Visible Human. We provide directions for an easy-to-use, open-source software in conjunction with freely available histological data sets. This work facilitates self-education of spatial relationships of anatomical structures inside the human temporal bone as well as it allows exploration of surgical approaches prior to cadaveric testing and/or clinical implementation. Copyright © 2013 S. Karger AG, Basel.

Synthesis, Antifungal Evaluation and In Silico Study of N-(4-Halobenzyl)amides.

PubMed

Montes, Ricardo Carneiro; Perez, Ana Luiza A L; Medeiros, Cássio Ilan S; Araújo, Marianna Oliveira de; Lima, Edeltrudes de Oliveira; Scotti, Marcus Tullius; Sousa, Damião Pergentino de

2016-12-13

A collection of 32 structurally related N -(4-halobenzyl)amides were synthesized from cinnamic and benzoic acids through coupling reactions with 4-halobenzylamines, using (benzotriazol-1-yloxy)tris(dimethylamino)phosphonium hexafluorophosphate (BOP) as a coupling agent. The compounds were identified by spectroscopic methods such as infrared, ¹H- and 13 C- Nuclear Magnetic Resonance (NMR) and high-resolution mass spectrometry. The compounds were then submitted to antimicrobial tests by the minimum inhibitory concentration method (MIC) and nystatin was used as a control in the antifungal assays. The purpose of the tests was to evaluate the influence of structural changes in the cinnamic and benzoic acid substructures on the inhibitory activity against strains of Candida albicans , Candida tropicalis , and Candida krusei . A quantitative structure-activity relationship (QSAR) study with KNIME v. 3.1.0 and Volsurf v. 1.0.7 softwares were realized, showing that descriptors DRDRDR, DRDRAC, L4LgS, IW4 and DD2 influence the antifungal activity of the haloamides. In general, 10 benzamides revealed fungal sensitivity, especially a vanillic amide which enjoyed the lowest MIC. The results demonstrate that a hydroxyl group in the para position, and a methoxyl at the meta position enhance antifungal activity for the amide skeletal structure. In addition, the double bond as a spacer group appears to be important for the activity of amide structures.

The contributions of human factors on human error in Malaysia aviation maintenance industries

NASA Astrophysics Data System (ADS)

Padil, H.; Said, M. N.; Azizan, A.

2018-05-01

Aviation maintenance is a multitasking activity in which individuals perform varied tasks under constant pressure to meet deadlines as well as challenging work conditions. These situational characteristics combined with human factors can lead to various types of human related errors. The primary objective of this research is to develop a structural relationship model that incorporates human factors, organizational factors, and their impact on human errors in aviation maintenance. Towards that end, a questionnaire was developed which was administered to Malaysian aviation maintenance professionals. Structural Equation Modelling (SEM) approach was used in this study utilizing AMOS software. Results showed that there were a significant relationship of human factors on human errors and were tested in the model. Human factors had a partial effect on organizational factors while organizational factors had a direct and positive impact on human errors. It was also revealed that organizational factors contributed to human errors when coupled with human factors construct. This study has contributed to the advancement of knowledge on human factors effecting safety and has provided guidelines for improving human factors performance relating to aviation maintenance activities and could be used as a reference for improving safety performance in the Malaysian aviation maintenance companies.

Canine hippocampal formation composited into three-dimensional structure using MPRAGE.

PubMed

Jung, Mi-Ae; Nahm, Sang-Soep; Lee, Min-Su; Lee, In-Hye; Lee, Ah-Ra; Jang, Dong-Pyo; Kim, Young-Bo; Cho, Zang-Hee; Eom, Ki-Dong

2010-07-01

This study was performed to anatomically illustrate the living canine hippocampal formation in three-dimensions (3D), and to evaluate its relationship to surrounding brain structures. Three normal beagle dogs were scanned on a MR scanner with inversion recovery segmented 3D gradient echo sequence (known as MP-RAGE: Magnetization Prepared Rapid Gradient Echo). The MRI data was manually segmented and reconstructed into a 3D model using the 3D slicer software tool. From the 3D model, the spatial relationships between hippocampal formation and surrounding structures were evaluated. With the increased spatial resolution and contrast of the MPRAGE, the canine hippocampal formation was easily depicted. The reconstructed 3D image allows easy understanding of the hippocampal contour and demonstrates the structural relationship of the hippocampal formation to surrounding structures in vivo.

Using the CoRE Requirements Method with ADARTS. Version 01.00.05

DTIC Science & Technology

1994-03-01

requirements; combining ADARTS processes and objects derived from CoRE requirements into an ADARTS software architecture design ; and taking advantage of...CoRE’s precision in the ADARTS process structuring, class structuring, and software architecture design activities. Object-oriented requirements and

The relationships between software publications and software systems

NASA Astrophysics Data System (ADS)

Hogg, David W.

2017-01-01

When we build software systems or software tools for astronomy, we sometimes do and sometimes don't also write and publish standard scientific papers about those software systems. I will discuss the pros and cons of writing such publications. There are impacts of writing such papers immediately (they can affect the design and structure of the software project itself), in the short term (they can promote adoption and legitimize the software), in the medium term (they can provide a platform for all the literature's mechanisms for citation, criticism, and reuse), and in the long term (they can preserve ideas that are embodied in the software, possibly on timescales much longer than the lifetime of any software context). I will argue that as important as pure software contributions are to astronomy—and I am both a preacher and a practitioner—software contributions are even more valuable when they are associated with traditional scientific publications. There are exceptions and complexities of course, which I will discuss.

Looking beyond Lewis Structures: A General Chemistry Molecular Modeling Experiment Focusing on Physical Properties and Geometry

ERIC Educational Resources Information Center

Linenberger, Kimberly J.; Cole, Renee S.; Sarkar, Somnath

2011-01-01

We present a guided-inquiry experiment using Spartan Student Version, ready to be adapted and implemented into a general chemistry laboratory course. The experiment provides students an experience with Spartan Molecular Modeling software while discovering the relationships between the structure and properties of molecules. Topics discussed within…

Predicting Monoamine Oxidase Inhibitory Activity through Ligand-Based Models

PubMed Central

Vilar, Santiago; Ferino, Giulio; Quezada, Elias; Santana, Lourdes; Friedman, Carol

2013-01-01

The evolution of bio- and cheminformatics associated with the development of specialized software and increasing computer power has produced a great interest in theoretical in silico methods applied in drug rational design. These techniques apply the concept that “similar molecules have similar biological properties” that has been exploited in Medicinal Chemistry for years to design new molecules with desirable pharmacological profiles. Ligand-based methods are not dependent on receptor structural data and take into account two and three-dimensional molecular properties to assess similarity of new compounds in regards to the set of molecules with the biological property under study. Depending on the complexity of the calculation, there are different types of ligand-based methods, such as QSAR (Quantitative Structure-Activity Relationship) with 2D and 3D descriptors, CoMFA (Comparative Molecular Field Analysis) or pharmacophoric approaches. This work provides a description of a series of ligand-based models applied in the prediction of the inhibitory activity of monoamine oxidase (MAO) enzymes. The controlled regulation of the enzymes’ function through the use of MAO inhibitors is used as a treatment in many psychiatric and neurological disorders, such as depression, anxiety, Alzheimer’s and Parkinson’s disease. For this reason, multiple scaffolds, such as substituted coumarins, indolylmethylamine or pyridazine derivatives were synthesized and assayed toward MAO-A and MAO-B inhibition. Our intention is to focus on the description of ligand-based models to provide new insights in the relationship between the MAO inhibitory activity and the molecular structure of the different inhibitors, and further study enzyme selectivity and possible mechanisms of action. PMID:23231398

STRUCTURE-ACTIVITY RELATIONSHIP STUIDES AND THEIR ROLE IN PREDICTING AND INVESTIGATING CHEMICAL TOXICITY

EPA Science Inventory

Structure-Activity Relationship Studies and their Role in Predicting and Investigating Chemical Toxicity

Structure-activity relationships (SAR) represent attempts to generalize chemical information relative to biological activity for the twin purposes of generating insigh...

Quantitative structure activity relationship studies of piperazinyl phenylalanine derivatives as VLA-4/VCAM-1 inhibitors.

PubMed

Bhargava, Dinesh; Karthikeyan, C; Moorthy, N S H N; Trivedi, Piyush

2009-09-01

QSAR study was carried out for a series of piperazinyl phenylalanine derivatives exhibiting VLA-4/VCAM-1 inhibitory activity to find out the structural features responsible for the biological activity. The QSAR study was carried out on V-life Molecular Design Suite software and the derived best QSAR model by partial least square (forward) regression method showed 85.67% variation in biological activity. The statistically significant model with high correlation coefficient (r2=0.85) was selected for further study and the resulted validation parameters of the model, crossed squared correlation coefficient (q2=0.76 and pred_r2=0.42) show the model has good predictive ability. The model showed that the parameters SaaNEindex, SsClcount slogP,and 4PathCount are highly correlated with VLA-4/VCAM-1 inhibitory activity of piperazinyl phenylalanine derivatives. The result of the study suggests that the chlorine atoms in the molecule and fourth order fragmentation patterns in the molecular skeleton favour VLA-4/VCAM-1 inhibition shown by the title compounds whereas lipophilicity and nitrogen bonded to aromatic bond are not conducive for VLA-4/VCAM-1 inhibitory activity.

SimRiver: Environmental Modeling Software for the Science Classroom

ERIC Educational Resources Information Center

Hoffer, Jeannette; Mayama, Shigeki; Lingle, Kristin; Conroy, Kathryn; Julius, Matthew

2011-01-01

While students may acknowledge the impact that land use and development have on our environment, they do not necessarily understand the relationship between human activities and ecosystem responses. Therefore, the nature of the relationships leaves the science teacher to most often present information in a purely narrative form without any…

CONSIDERATION OF REACTION INTERMEDIATES IN STRUCTURE-ACTIVITY RELATIONSHIPS: A KEY TO UNDERSTANDING AND PREDICTION

EPA Science Inventory

Consideration of Reaction Intermediates in Structure- Activity Relationships: A Key to Understanding and Prediction

A structure-activity relationship (SAR) represents an empirical means for generalizing chemical information relative to biological activity, and is frequent...

The Dynamic Interplay between Spatialization of Written Units in Writing Activity and Functions of Tools on the Computer

ERIC Educational Resources Information Center

Huh, Joo Hee

2012-01-01

I criticize the typewriting model and linear writing structure of Microsoft Word software for writing in the computer. I problematize bodily movement in writing that the error of the software disregards. In this research, writing activity is viewed as bodily, spatial and mediated activity under the premise of the unity of consciousness and…

Space-time evolution of a growth fold (Betic Cordillera, Spain). Evidences from 3D geometrical modelling

NASA Astrophysics Data System (ADS)

Martin-Rojas, Ivan; Alfaro, Pedro; Estévez, Antonio

2014-05-01

We present a study that encompasses several software tools (iGIS©, ArcGIS©, Autocad©, etc.) and data (geological mapping, high resolution digital topographic data, high resolution aerial photographs, etc.) to create a detailed 3D geometric model of an active fault propagation growth fold. This 3D model clearly shows structural features of the analysed fold, as well as growth relationships and sedimentary patterns. The results obtained permit us to discuss the kinematics and structural evolution of the fold and the fault in time and space. The study fault propagation fold is the Crevillente syncline. This fold represents the northern limit of the Bajo Segura Basin, an intermontane basin in the Eastern Betic Cordillera (SE Spain) developed from upper Miocene on. 3D features of the Crevillente syncline, including growth pattern, indicate that limb rotation and, consequently, fault activity was higher during Messinian than during Tortonian; consequently, fault activity was also higher. From Pliocene on our data point that limb rotation and fault activity steadies or probably decreases. This in time evolution of the Crevillente syncline is not the same all along the structure; actually the 3D geometric model indicates that observed lateral heterogeneity is related to along strike variation of fault displacement.

In silico study of in vitro GPCR assays by QSAR modeling ...

EPA Pesticide Factsheets

The U.S. EPA is screening thousands of chemicals of environmental interest in hundreds of in vitro high-throughput screening (HTS) assays (the ToxCast program). One goal is to prioritize chemicals for more detailed analyses based on activity in molecular initiating events (MIE) of adverse outcome pathways (AOPs). However, the chemical space of interest for environmental exposure is much wider than this set of chemicals. Thus, there is a need to fill data gaps with in silico methods, and quantitative structure-activity relationships (QSARs) are a proven and cost effective approach to predict biological activity. ToxCast in turn provides relatively large datasets that are ideal for training and testing QSAR models. The overall goal of the study described here was to develop QSAR models to fill the data gaps in a larger environmental database of ~32k structures. The specific aim of the current work was to build QSAR models for 18 G-Protein Coupled Receptor (GPCR) assays, part of the aminergic category. Two QSAR modeling strategies were adopted: classification models were developed to separate chemicals into active/non-active classes, and then regression models were built to predict the potency values of the bioassays for the active chemicals. Multiple software programs were used to calculate constitutional, topological and substructural molecular descriptors from two-dimensional (2D) chemical structures. Model-fitting methods included PLSDA (partial least squares d

Selecting information technology for physicians' practices: a cross-sectional study.

PubMed

Eden, Karen Beekman

2002-04-05

Many physicians are transitioning from paper to electronic formats for billing, scheduling, medical charts, communications, etc. The primary objective of this research was to identify the relationship (if any) between the software selection process and the office staff's perceptions of the software's impact on practice activities. A telephone survey was conducted with office representatives of 407 physician practices in Oregon who had purchased information technology. The respondents, usually office managers, answered scripted questions about their selection process and their perceptions of the software after implementation. Multiple logistic regression revealed that software type, selection steps, and certain factors influencing the purchase were related to whether the respondents felt the software improved the scheduling and financial analysis practice activities. Specifically, practices that selected electronic medical record or practice management software, that made software comparisons, or that considered prior user testimony as important were more likely to have perceived improvements in the scheduling process than were other practices. Practices that considered value important, that did not consider compatibility important, that selected managed care software, that spent less than 10,000 dollars, or that provided learning time (most dramatic increase in odds ratio, 8.2) during implementation were more likely to perceive that the software had improved the financial analysis process than were other practices. Perhaps one of the most important predictors of improvement was providing learning time during implementation, particularly when the software involves several practice activities. Despite this importance, less than half of the practices reported performing this step.

Application of counterpropagation artificial neural network for modelling properties of fish antibiotics.

PubMed

Maran, E; Novic, M; Barbieri, P; Zupan, J

2004-01-01

The present study focuses on fish antibiotics which are an important group of pharmaceuticals used in fish farming to treat infections and, until recently, most of them have been exposed to the environment with very little attention. Information about the environmental behaviour and the description of the environmental fate of medical substances are difficult or expensive to obtain. The experimental information in terms of properties is reported when available, in other cases, it is estimated by standard tools as those provided by the United States Environmental Protection Agency EPISuite software and by custom quantitative structure-activity relationship (QSAR) applications. In this study, a QSAR screening of 15 fish antibiotics and 132 xenobiotic molecules was performed with two aims: (i) to develop a model for the estimation of octanol--water partition coefficient (logP) and (ii) to estimate the relative binding affinity to oestrogen receptor (log RBA) using a model constructed on the activities of 132 xenobiotic compounds. The custom models are based on constitutional, topological, electrostatic and quantum chemical descriptors computed by the CODESSA software. Kohonen neural networks (self organising maps) were used to study similarity between the considered chemicals while counter-propagation artificial neural networks were used to estimate the properties.

THE USE OF STRUCTURE-ACTIVITY RELATIONSHIPS IN INTEGRATING THE CHEMISTRY AND TOXICOLOGY OF ENDOCRINE DISRUPTING CHEMICALS

EPA Science Inventory

Structure activity relationships (SARs) are based on the principle that structurally similar chemicals should have similar biological activity. SARs relate specifically-defined toxicological activity of chemicals to their molecular structure and physico-chemical properties. To de...

A Quantitative Study of Global Software Development Teams, Requirements, and Software Projects

ERIC Educational Resources Information Center

Parker, Linda L.

2016-01-01

The study explored the relationship between global software development teams, effective software requirements, and stakeholders' perception of successful software development projects within the field of information technology management. It examined the critical relationship between Global Software Development (GSD) teams creating effective…

A Qualitative Examination of the Relationship between Organizational Culture and Innovation in a Global Engineering Company

ERIC Educational Resources Information Center

Sandler, Heidi J.

2016-01-01

The purpose of this grounded theory study was to examine the relationship between corporate culture (artifacts, values, and assumptions) and the creative endeavor of innovation in the software development industry. Innovation, the active implementation of creative ideas, is a widespread enterprise in the corporate world, especially in the areas of…

How Does Technology-Enabled Active Learning Affect Undergraduate Students' Understanding of Electromagnetism Concepts?

ERIC Educational Resources Information Center

Dori, Yehudit Judy; Belcher, John

2005-01-01

Educational technology supports meaningful learning and enables the presentation of spatial and dynamic images, which portray relationships among complex concepts. The Technology-Enabled Active Learning (TEAL) Project at the Massachusetts Institute of Technology (MIT) involves media-rich software for simulation and visualization in freshman…

QSAR as a random event: modeling of nanoparticles uptake in PaCa2 cancer cells.

PubMed

Toropov, Andrey A; Toropova, Alla P; Puzyn, Tomasz; Benfenati, Emilio; Gini, Giuseppina; Leszczynska, Danuta; Leszczynski, Jerzy

2013-06-01

Quantitative structure-property/activity relationships (QSPRs/QSARs) are a tool to predict various endpoints for various substances. The "classic" QSPR/QSAR analysis is based on the representation of the molecular structure by the molecular graph. However, simplified molecular input-line entry system (SMILES) gradually becomes most popular representation of the molecular structure in the databases available on the Internet. Under such circumstances, the development of molecular descriptors calculated directly from SMILES becomes attractive alternative to "classic" descriptors. The CORAL software (http://www.insilico.eu/coral) is provider of SMILES-based optimal molecular descriptors which are aimed to correlate with various endpoints. We analyzed data set on nanoparticles uptake in PaCa2 pancreatic cancer cells. The data set includes 109 nanoparticles with the same core but different surface modifiers (small organic molecules). The concept of a QSAR as a random event is suggested in opposition to "classic" QSARs which are based on the only one distribution of available data into the training and the validation sets. In other words, five random splits into the "visible" training set and the "invisible" validation set were examined. The SMILES-based optimal descriptors (obtained by the Monte Carlo technique) for these splits are calculated with the CORAL software. The statistical quality of all these models is good. Copyright © 2013 Elsevier Ltd. All rights reserved.

Evaluation of two 3D virtual computer reconstructions for comparison of cleft lip and palate to normal fetal microanatomy.

PubMed

Landes, Constantin A; Weichert, Frank; Geis, Philipp; Helga, Fritsch; Wagner, Mathias

2006-03-01

Cleft lip and palate reconstructive surgery requires thorough knowledge of normal and pathological labial, palatal, and velopharyngeal anatomy. This study compared two software algorithms and their 3D virtual anatomical reconstruction because exact 3D micromorphological reconstruction may improve learning, reveal spatial relationships, and provide data for mathematical modeling. Transverse and frontal serial sections of the midface of 18 fetal specimens (11th to 32nd gestational week) were used for two manual segmentation approaches. The first manual segmentation approach used bitmap images and either Windows-based or Mac-based SURFdriver commercial software that allowed manual contour matching, surface generation with average slice thickness, 3D triangulation, and real-time interactive virtual 3D reconstruction viewing. The second manual segmentation approach used tagged image format and platform-independent prototypical SeViSe software developed by one of the authors (F.W.). Distended or compressed structures were dynamically transformed. Registration was automatic but allowed manual correction, such as individual section thickness, surface generation, and interactive virtual 3D real-time viewing. SURFdriver permitted intuitive segmentation, easy manual offset correction, and the reconstruction showed complex spatial relationships in real time. However, frequent software crashes and erroneous landmarks appearing "out of the blue," requiring manual correction, were tedious. Individual section thickness, defined smoothing, and unlimited structure number could not be integrated. The reconstruction remained underdimensioned and not sufficiently accurate for this study's reconstruction problem. SeViSe permitted unlimited structure number, late addition of extra sections, and quantified smoothing and individual slice thickness; however, SeViSe required more elaborate work-up compared to SURFdriver, yet detailed and exact 3D reconstructions were created.

Data System for Structural Geology and Tectonics

NASA Astrophysics Data System (ADS)

Newman, Julie; Walker, J. Douglas; Tikoff, Basil; Good, Jessica; Michels, Zachary; Ash, Jason; Andrew, Joseph; Williams, Randolph

2016-04-01

We are prototyping a Data System for Structural Geology and Tectonics (SG&T) data that is platform independent (from mobile device to desktop) to enable collection and sharing of data from field to laboratory settings. The goals of this effort, funded by US National Science Foundation, are to enable recording and sharing data within the geoscience community, to encourage interdisciplinary research, and to facilitate the investigation of scientific questions that cannot currently be addressed. The development of the Data System emphasizes community input in order to build a system that encompasses the needs of researchers, in terms of data and usability. SG&T data is complex for a variety of reasons, including the wide range of temporal and spatial scales (many orders of magnitude each), the complex three-dimensional geometry of some geological structures, inherent spatial nature of the data, and the difficulty of making temporal inferences from spatial observations. To successfully implement the development of a SG&T data system, we must simultaneously solve three problems: 1) How to digitize SG&T data; 2) How to design a software system that is applicable; and 3) How to construct a very flexible user interface. To address the first problem, we introduce the "Spot" concept, which allows tracking of hierarchical and spatial relations between structures at all scales, and will link map scale, mesoscale, and laboratory scale data. A Spot is an observation or relationship with an area of significance. A Spot can be a single measurement, an aggregate of individual measurements, or even relationships between numerous other Spots. We address the second problem of software design through the use of a graph database to better preserve the myriad of potentially complex relationships. In order to construct a flexible user interface that follows a natural workflow and that serves the needs of the community, we are engaging the SG&T community in order to utilize the expertise of a large group of scientists to ensure the quality and usability of this data system. These activities have included Town Halls at GSA and AGU, subdiscipline-specific workshops to develop community standards, and pilot projects to test the data system in the field during the study of a variety of geologic structures.

Developing a clinical information system: the role of the chief information officer.

PubMed

Glaser, J

1994-11-01

Chief information officers (CIOs) must play a pivotal role in the formation and implementation of a clinical information system, the subset of an organizational information system that deals specifically with support of clinical care activities. Major elements include the applications software, technology and data architecture, databases, and analysis. The organizational structures and processes that manage the development of improvement activities, including the clinical information system itself, are just as vital to the design of an information system as the hardware and software. To develop, sustain, and advance an information infrastructure, the CIO must help establish certain organizational precursors, such as medical staff involvement, experience with quality improvement, and ability to meet data needs. The CIO must then work with the senior administrative and medical leadership in developing a vision for the information system. The CIO must also create new roles and knowledge for information system and medical staff members. Interaction between information services and medical staff is vitally important to the success of a clinical information system. Organizational committees and structures that Brigham and Women's Hospital in Boston put in place to formalize the relationship between information systems and medical staff include the Clinical Initiative Development Program and the Center for Applied Medical Information Systems Research. Improving the clinical management of care and the efficacy of care processes involves complex changes in organizational culture and processes, medical practice and information system applications, technologies, staff, and data.

Teaching structure: student use of software tools for understanding macromolecular structure in an undergraduate biochemistry course.

PubMed

Jaswal, Sheila S; O'Hara, Patricia B; Williamson, Patrick L; Springer, Amy L

2013-01-01

Because understanding the structure of biological macromolecules is critical to understanding their function, students of biochemistry should become familiar not only with viewing, but also with generating and manipulating structural representations. We report a strategy from a one-semester undergraduate biochemistry course to integrate use of structural representation tools into both laboratory and homework activities. First, early in the course we introduce the use of readily available open-source software for visualizing protein structure, coincident with modules on amino acid and peptide bond properties. Second, we use these same software tools in lectures and incorporate images and other structure representations in homework tasks. Third, we require a capstone project in which teams of students examine a protein-nucleic acid complex and then use the software tools to illustrate for their classmates the salient features of the structure, relating how the structure helps explain biological function. To ensure engagement with a range of software and database features, we generated a detailed template file that can be used to explore any structure, and that guides students through specific applications of many of the software tools. In presentations, students demonstrate that they are successfully interpreting structural information, and using representations to illustrate particular points relevant to function. Thus, over the semester students integrate information about structural features of biological macromolecules into the larger discussion of the chemical basis of function. Together these assignments provide an accessible introduction to structural representation tools, allowing students to add these methods to their biochemical toolboxes early in their scientific development. © 2013 by The International Union of Biochemistry and Molecular Biology.

THE PRACTICE OF STRUCTURE ACTIVITY RELATIONSHIPS (SAR) IN TOXICOLOGY

EPA Science Inventory

Both qualitative and quantitative modeling methods relating chemical structure to biological activity, called structure-activity relationship analyses or SAR, are applied to the prediction and characterization of chemical toxicity. This minireview will discuss some generic issue...

Applied Computational Chemistry for the Blind and Visually Impaired

ERIC Educational Resources Information Center

Wedler, Henry B.; Cohen, Sarah R.; Davis, Rebecca L.; Harrison, Jason G.; Siebert, Matthew R.; Willenbring, Dan; Hamann, Christian S.; Shaw, Jared T.; Tantillo, Dean J.

2012-01-01

We describe accommodations that we have made to our applied computational-theoretical chemistry laboratory to provide access for blind and visually impaired students interested in independent investigation of structure-function relationships. Our approach utilizes tactile drawings, molecular model kits, existing software, Bash and Perl scripts…

Comparison of the applicability domain of a quantitative structure-activity relationship for estrogenicity with a large chemical inventory.

PubMed

Netzeva, Tatiana I; Gallegos Saliner, Ana; Worth, Andrew P

2006-05-01

The aim of the present study was to illustrate that it is possible and relatively straightforward to compare the domain of applicability of a quantitative structure-activity relationship (QSAR) model in terms of its physicochemical descriptors with a large inventory of chemicals. A training set of 105 chemicals with data for relative estrogenic gene activation, obtained in a recombinant yeast assay, was used to develop the QSAR. A binary classification model for predicting active versus inactive chemicals was developed using classification tree analysis and two descriptors with a clear physicochemical meaning (octanol-water partition coefficient, or log Kow, and the number of hydrogen bond donors, or n(Hdon)). The model demonstrated a high overall accuracy (90.5%), with a sensitivity of 95.9% and a specificity of 78.1%. The robustness of the model was evaluated using the leave-many-out cross-validation technique, whereas the predictivity was assessed using an artificial external test set composed of 12 compounds. The domain of the QSAR training set was compared with the chemical space covered by the European Inventory of Existing Commercial Chemical Substances (EINECS), as incorporated in the CDB-EC software, in the log Kow / n(Hdon) plane. The results showed that the training set and, therefore, the applicability domain of the QSAR model covers a small part of the physicochemical domain of the inventory, even though a simple method for defining the applicability domain (ranges in the descriptor space) was used. However, a large number of compounds are located within the narrow descriptor window.

Towards a Methodology for Identifying Program Constraints During Requirements Analysis

NASA Technical Reports Server (NTRS)

Romo, Lilly; Gates, Ann Q.; Della-Piana, Connie Kubo

1997-01-01

Requirements analysis is the activity that involves determining the needs of the customer, identifying the services that the software system should provide and understanding the constraints on the solution. The result of this activity is a natural language document, typically referred to as the requirements definition document. Some of the problems that exist in defining requirements in large scale software projects includes synthesizing knowledge from various domain experts and communicating this information across multiple levels of personnel. One approach that addresses part of this problem is called context monitoring and involves identifying the properties of and relationships between objects that the system will manipulate. This paper examines several software development methodologies, discusses the support that each provide for eliciting such information from experts and specifying the information, and suggests refinements to these methodologies.

Toward a user-driven approach to radiology software solutions: putting the wag back in the dog.

PubMed

Morgan, Matthew; Mates, Jonathan; Chang, Paul

2006-09-01

The relationship between healthcare providers and the software industry is evolving. In many cases, industry's traditional, market-driven model is failing to meet the increasingly sophisticated and appropriately individualized needs of providers. Advances in both technology infrastructure and development methodologies have set the stage for the transition from a vendor-driven to a more user-driven process of solution engineering. To make this transition, providers must take an active role in the development process and vendors must provide flexible frameworks on which to build. Only then can the provider/vendor relationship mature from a purchaser/supplier to a codesigner/partner model, where true insight and innovation can occur.

Quantitative structure-antifungal activity relationships of some benzohydrazides against Botrytis cinerea.

PubMed

Reino, José L; Saiz-Urra, Liane; Hernandez-Galan, Rosario; Aran, Vicente J; Hitchcock, Peter B; Hanson, James R; Gonzalez, Maykel Perez; Collado, Isidro G

2007-06-27

Fourteen benzohydrazides have been synthesized and evaluated for their in vitro antifungal activity against the phytopathogenic fungus Botrytis cinerea. The best antifungal activity was observed for the N',N'-dibenzylbenzohydrazides 3b-d and for the N-aminoisoindoline-derived benzohydrazide 5. A quantitative structure-activity relationship (QSAR) study has been developed using a topological substructural molecular design (TOPS-MODE) approach to interpret the antifungal activity of these synthetic compounds. The model described 98.3% of the experimental variance, with a standard deviation of 4.02. The influence of an ortho substituent on the conformation of the benzohydrazides was investigated by X-ray crystallography and supported by QSAR study. Several aspects of the structure-activity relationships are discussed in terms of the contribution of different bonds to the antifungal activity, thereby making the relationships between structure and biological activity more transparent.

A relational learning approach to Structure-Activity Relationships in drug design toxicity studies.

PubMed

Camacho, Rui; Pereira, Max; Costa, Vítor Santos; Fonseca, Nuno A; Adriano, Carlos; Simões, Carlos J V; Brito, Rui M M

2011-09-16

It has been recognized that the development of new therapeutic drugs is a complex and expensive process. A large number of factors affect the activity in vivo of putative candidate molecules and the propensity for causing adverse and toxic effects is recognized as one of the major hurdles behind the current "target-rich, lead-poor" scenario. Structure-Activity Relationship (SAR) studies, using relational Machine Learning (ML) algorithms, have already been shown to be very useful in the complex process of rational drug design. Despite the ML successes, human expertise is still of the utmost importance in the drug development process. An iterative process and tight integration between the models developed by ML algorithms and the know-how of medicinal chemistry experts would be a very useful symbiotic approach. In this paper we describe a software tool that achieves that goal--iLogCHEM. The tool allows the use of Relational Learners in the task of identifying molecules or molecular fragments with potential to produce toxic effects, and thus help in stream-lining drug design in silico. It also allows the expert to guide the search for useful molecules without the need to know the details of the algorithms used. The models produced by the algorithms may be visualized using a graphical interface, that is of common use amongst researchers in structural biology and medicinal chemistry. The graphical interface enables the expert to provide feedback to the learning system. The developed tool has also facilities to handle the similarity bias typical of large chemical databases. For that purpose the user can filter out similar compounds when assembling a data set. Additionally, we propose ways of providing background knowledge for Relational Learners using the results of Graph Mining algorithms. Copyright 2011 The Author(s). Published by Journal of Integrative Bioinformatics.

Strain of optic-fiber/giant magnetostrictive film structure in magnetic field by finite element analysis

NASA Astrophysics Data System (ADS)

Hu, Jiafei; Pan, Mengchun; Xin, Jianguang; Chen, Dixiang

2008-12-01

The magnetostrictive transducer is the most important part of the optic-fiber magnetic field sensor, and the optic-fiber/giant magnetostrictive(GMS) film coupled structure is a novel coupling form of the magnetostrictive transducer. Always we analyze the coupled structure based on the entire coupled structure being sputtered GMS material without tail-fibers. In practical application, the coupled structure has tail-fibers without films at two ends. When the entire coupled structure is immersed in the detected magnetic field, the detected magnetic field causes the GMS film strain then causing optic-fiber strain. This strain transmission process is different from it in the coupled structure entirely with GMS films without tail-fibers. The strain transmission relationship can be calculated theoretically in the coupled structure without tail-fibers, but it's complicated to theoretically calculate the strain transmission relationship in the coupled structure with tail-fibers. After large numbers of calculations and analyses by ANSYS software, we figure out some relationships of the two strain transmission processes in the respective structures and the stress distribution in the tail-fibers. These results are helpful to the practical application of the optic-fiber/ GMS film coupled structure.

In silico toxicology for the pharmaceutical sciences

DOE Office of Scientific and Technical Information (OSTI.GOV)

Valerio, Luis G., E-mail: Luis.Valerio@fda.hhs.go

2009-12-15

The applied use of in silico technologies (a.k.a. computational toxicology, in silico toxicology, computer-assisted tox, e-tox, i-drug discovery, predictive ADME, etc.) for predicting preclinical toxicological endpoints, clinical adverse effects, and metabolism of pharmaceutical substances has become of high interest to the scientific community and the public. The increased accessibility of these technologies for scientists and recent regulations permitting their use for chemical risk assessment supports this notion. The scientific community is interested in the appropriate use of such technologies as a tool to enhance product development and safety of pharmaceuticals and other xenobiotics, while ensuring the reliability and accuracy ofmore » in silico approaches for the toxicological and pharmacological sciences. For pharmaceutical substances, this means active and impurity chemicals in the drug product may be screened using specialized software and databases designed to cover these substances through a chemical structure-based screening process and algorithm specific to a given software program. A major goal for use of these software programs is to enable industry scientists not only to enhance the discovery process but also to ensure the judicious use of in silico tools to support risk assessments of drug-induced toxicities and in safety evaluations. However, a great amount of applied research is still needed, and there are many limitations with these approaches which are described in this review. Currently, there is a wide range of endpoints available from predictive quantitative structure-activity relationship models driven by many different computational software programs and data sources, and this is only expected to grow. For example, there are models based on non-proprietary and/or proprietary information specific to assessing potential rodent carcinogenicity, in silico screens for ICH genetic toxicity assays, reproductive and developmental toxicity, theoretical prediction of human drug metabolism, mechanisms of action for pharmaceuticals, and newer models for predicting human adverse effects. How accurate are these approaches is both a statistical issue and challenge in toxicology. In this review, fundamental concepts and the current capabilities and limitations of this technology will be critically addressed.« less

A systematic quantitative approach to rational drug design and discovery of novel human carbonic anhydrase IX inhibitors.

PubMed

Sethi, Kalyan K; Verma, Saurabh M

2014-08-01

Drug design involves the design of small molecules that are complementary in shape and charge to the biomolecular target with which they interact and therefore will bind to it. Three-dimensional quantitative structure-activity relationship (3D-QSAR) studies were performed for a series of carbonic anhydrase IX inhibitors using comparative molecular field analysis (CoMFA) and comparative molecular similarity indices analysis (CoMSIA) techniques with the help of SYBYL 7.1 software. The large set of 36 different aromatic/heterocyclic sulfamates carbonic anhydrase (CA, EC 4.2.1.1) inhibitors, such as hCA IX, was chosen for this study. The conventional ligand-based 3D-QSAR studies were performed based on the low energy conformations employing database alignment rule. The ligand-based model gave q(2) values 0.802 and 0.829 and r(2) values 1.000 and 0.994 for CoMFA and CoMSIA, respectively, and the predictive ability of the model was validated. The predicted r(2) values are 0.999 and 0.502 for CoMFA and CoMSIA, respectively. SEA (steric, electrostatic, hydrogen bond acceptor) of CoMSIA has the significant contribution for the model development. The docking of inhibitors into hCA IX active site using Glide XP (Schrödinger) software revealed the vital interactions and binding conformation of the inhibitors. The CoMFA and CoMSIA field contour maps are well in agreement with the structural characteristics of the binding pocket of hCA IX active site, which suggests that the information rendered by 3D-QSAR models and the docking interactions can provide guidelines for the development of improved hCA IX inhibitors as leads for various types of metastatic cancers including those of cervical, renal, breast and head and neck origin.

THE LITHOSPHERIC MAGNETIC FIELD ALONG THE NISHAN-GUYANG PROFILE, CHINA 6 datesYuan Jiehao1; Gu Zuowen1; Chen Bin1; Xu Rugang2; Wang Lie2; Wang Can1 1. Institute of Geophysics, China Earthquake Administration(IGP CEA), yjh810405@163.com 2. Anhui Earthquake Administration

NASA Astrophysics Data System (ADS)

Yuan, J.

2014-12-01

In order to research the lithospheric magnetic field and the magnetization structure, the geomagnetic field was surveyed along the Nishan-Guyang profile with 900 km long in the Neimenggu and Shanxi provinces in China. The distance between the adjacent geomagnetic sites is about 7 km along the profile. The geomagnetic data were analyzed, and the lithospheric magnetic field was obtained. Using the upward continuation method, the geomagnetic anomalies in different depths were obtained: the basement anomaly, the upper crust anomaly and the superficial anomaly. Basing on these geomagnetic anomalies, the magnetization structure was obtained by using the software of the ModelVision 11.0. The preliminary results show: (1) The geomagnetic anomalies have good relationship with the local geological structure. (2) The magnetization structure is related to the depth variation of the Curie interface, the values of the magnetic susceptibility, the seismic activity and the tectonic block.

In silico genotoxicity of coumarins: application of the Phenol-Explorer food database to functional food science.

PubMed

Guardado Yordi, E; Matos, M J; Pérez Martínez, A; Tornes, A C; Santana, L; Molina, E; Uriarte, E

2017-08-01

Coumarins are a group of phytochemicals that may be beneficial or harmful to health depending on their type and dosage and the matrix that contains them. Some of these compounds have been proven to display pro-oxidant and clastogenic activities. Therefore, in the current work, we have studied the coumarins that are present in food sources extracted from the Phenol-Explorer database in order to predict their clastogenic activity and identify the structure-activity relationships and genotoxic structural alerts using alternative methods in the field of computational toxicology. It was necessary to compile information on the type and amount of coumarins in different food sources through the analysis of databases of food composition available online. A virtual screening using a clastogenic model and different software, such as MODESLAB, ChemDraw and STATISTIC, was performed. As a result, a table of food composition was prepared and qualitative information from this data was extracted. The virtual screening showed that the esterified substituents inactivate molecules, while the methoxyl and hydroxyl substituents contribute to their activity and constitute, together with the basic structures of the studied subclasses, clastogenic structural alerts. Chemical subclasses of simple coumarins and furocoumarins were classified as active (xanthotoxin, isopimpinellin, esculin, scopoletin, scopolin and bergapten). In silico genotoxicity was mainly predicted for coumarins found in beer, sherry, dried parsley, fresh parsley and raw celery stalks. The results obtained can be interesting for the future design of functional foods and dietary supplements. These studies constitute a reference for the genotoxic chemoinformatic analysis of bioactive compounds present in databases of food composition.

Predicting physical properties of emerging compounds with limited physical and chemical data: QSAR model uncertainty and applicability to military munitions.

PubMed

Bennett, Erin R; Clausen, Jay; Linkov, Eugene; Linkov, Igor

2009-11-01

Reliable, up-front information on physical and biological properties of emerging materials is essential before making a decision and investment to formulate, synthesize, scale-up, test, and manufacture a new material for use in both military and civilian applications. Multiple quantitative structure-activity relationships (QSARs) software tools are available for predicting a material's physical/chemical properties and environmental effects. Even though information on emerging materials is often limited, QSAR software output is treated without sufficient uncertainty analysis. We hypothesize that uncertainty and variability in material properties and uncertainty in model prediction can be too large to provide meaningful results. To test this hypothesis, we predicted octanol water partitioning coefficients (logP) for multiple, similar compounds with limited physical-chemical properties using six different commercial logP calculators (KOWWIN, MarvinSketch, ACD/Labs, ALogP, CLogP, SPARC). Analysis was done for materials with largely uncertain properties that were similar, based on molecular formula, to military compounds (RDX, BTTN, TNT) and pharmaceuticals (Carbamazepine, Gemfibrizol). We have also compared QSAR modeling results for a well-studied pesticide and pesticide breakdown product (Atrazine, DDE). Our analysis shows variability due to structural variations of the emerging chemicals may be several orders of magnitude. The model uncertainty across six software packages was very high (10 orders of magnitude) for emerging materials while it was low for traditional chemicals (e.g. Atrazine). Thus the use of QSAR models for emerging materials screening requires extensive model validation and coupling QSAR output with available empirical data and other relevant information.

Lacosamide derivatives with anticonvulsant activity as carbonic anhydrase inhibitors. Molecular modeling, docking and QSAR analysis.

PubMed

Garro Martinez, Juan C; Vega-Hissi, Esteban G; Andrada, Matías F; Duchowicz, Pablo R; Torrens, Francisco; Estrada, Mario R

2014-01-01

Lacosamide is an anticonvulsant drug which presents carbonic anhydrase inhibition. In this paper, we analyzed the apparent relationship between both activities performing a molecular modeling, docking and QSAR studies on 18 lacosamide derivatives with known anticonvulsant activity. Docking results suggested the zinc-binding site of carbonic anhydrase is a possible target of lacosamide and lacosamide derivatives making favorable Van der Waals interactions with Asn67, Gln92, Phe131 and Thr200. The mathematical models revealed a poor relationship between the anticonvulsant activity and molecular descriptors obtained from DFT and docking calculations. However, a QSAR model was developed using Dragon software descriptors. The statistic parameters of the model are: correlation coefficient, R=0.957 and standard deviation, S=0.162. Our results provide new valuable information regarding the relationship between both activities and contribute important insights into the essential molecular requirements for the anticonvulsant activity.

Improving DHH Students' Grammar through an Individualized Software Program

ERIC Educational Resources Information Center

Cannon, Joanna E.; Easterbrooks, Susan R.; Gagne, Phill; Beal-Alvarez, Jennifer

2011-01-01

The purpose of this study was to determine if the frequent use of a targeted, computer software grammar instruction program, used as an individualized classroom activity, would influence the comprehension of morphosyntax structures (determiners, tense, and complementizers) in deaf/hard-of-hearing (DHH) participants who use American Sign Language…

Analysis of the Capability Portfolio Review (CPR)

DTIC Science & Technology

2014-06-01

facilitated by the MRM feature.  PAT allows the analyst to quickly change how summary depictions are generated. Choices include; simple linear...database with supporting software that documents relationships between warfighting activities, the UJTL, systems, ACTDs, roadmaps, and capability areas. It

QSAR studies of benzofuran/benzothiophene biphenyl derivatives as inhibitors of PTPase-1B

PubMed Central

Kaushik, D.; Kumar, R.; Saxena, A. K.

2010-01-01

Objectives: Insulin resistance is associated with a defect in protein tyrosine phosphorylation in the insulin signal transduction cascade. The PTPase enzyme dephosphorylates the active form of the insulin receptor and thus attenuates its tyrosine kinase activity, therefore, the need for a potent PTPase inhibitor exists, with the intention of which the QSAR was performed. Materials and Methods: Quantitative structure-activity relationship (QSAR) has been established on a series of 106 compounds considering 27 variables, for novel biphenyl analogs, using the SYSTAT (Version 7.0) software, for their protein tyrosine phosphatase (PTPase-1B) inhibitor activity, in order to understand the essential structural requirement for binding with the receptor. Results: Among several regression models, one per series was selected on the basis of a high correlation coefficient (r, 0.86), least standard deviation (s, 0.234), and a high value of significance for the maximum number of subjects (n, 101). Conclusions: The influence of the different physicochemical parameters of the substituents in various positions has been discussed by generating the best QSAR model using multiple regression analysis, and the information thus obtained from the present study can be used to design and predict more potent molecules as PTPase-1B inhibitors, prior to their synthesis. PMID:21814427

3D-quantitative structure-activity relationship study for the design of novel enterovirus A71 3C protease inhibitors.

PubMed

Nie, Quandeng; Xu, Xiaoyi; Zhang, Qi; Ma, Yuying; Yin, Zheng; Shang, Luqing

2018-06-07

A three-dimensional quantitative structure-activity relationships model of enterovirus A71 3C protease inhibitors was constructed in this study. The protein-ligand interaction fingerprint was analyzed to generate a pharmacophore model. A predictive and reliable three-dimensional quantitative structure-activity relationships model was built based on the Flexible Alignment of AutoGPA. Moreover, three novel compounds (I-III) were designed and evaluated for their biochemical activity against 3C protease and anti-enterovirus A71 activity in vitro. III exhibited excellent inhibitory activity (IC 50 =0.031 ± 0.005 μM, EC 50 =0.036 ± 0.007 μM). Thus, this study provides a useful quantitative structure-activity relationships model to develop potent inhibitors for enterovirus A71 3C protease. This article is protected by copyright. All rights reserved. This article is protected by copyright. All rights reserved.

Software-Enabled Project Management Techniques and Their Relationship to the Triple Constraints

ERIC Educational Resources Information Center

Elleh, Festus U.

2013-01-01

This study investigated the relationship between software-enabled project management techniques and the triple constraints (time, cost, and scope). There was the dearth of academic literature that focused on the relationship between software-enabled project management techniques and the triple constraints (time, cost, and scope). Based on the gap…

CAB-Align: A Flexible Protein Structure Alignment Method Based on the Residue-Residue Contact Area.

PubMed

Terashi, Genki; Takeda-Shitaka, Mayuko

2015-01-01

Proteins are flexible, and this flexibility has an essential functional role. Flexibility can be observed in loop regions, rearrangements between secondary structure elements, and conformational changes between entire domains. However, most protein structure alignment methods treat protein structures as rigid bodies. Thus, these methods fail to identify the equivalences of residue pairs in regions with flexibility. In this study, we considered that the evolutionary relationship between proteins corresponds directly to the residue-residue physical contacts rather than the three-dimensional (3D) coordinates of proteins. Thus, we developed a new protein structure alignment method, contact area-based alignment (CAB-align), which uses the residue-residue contact area to identify regions of similarity. The main purpose of CAB-align is to identify homologous relationships at the residue level between related protein structures. The CAB-align procedure comprises two main steps: First, a rigid-body alignment method based on local and global 3D structure superposition is employed to generate a sufficient number of initial alignments. Then, iterative dynamic programming is executed to find the optimal alignment. We evaluated the performance and advantages of CAB-align based on four main points: (1) agreement with the gold standard alignment, (2) alignment quality based on an evolutionary relationship without 3D coordinate superposition, (3) consistency of the multiple alignments, and (4) classification agreement with the gold standard classification. Comparisons of CAB-align with other state-of-the-art protein structure alignment methods (TM-align, FATCAT, and DaliLite) using our benchmark dataset showed that CAB-align performed robustly in obtaining high-quality alignments and generating consistent multiple alignments with high coverage and accuracy rates, and it performed extremely well when discriminating between homologous and nonhomologous pairs of proteins in both single and multi-domain comparisons. The CAB-align software is freely available to academic users as stand-alone software at http://www.pharm.kitasato-u.ac.jp/bmd/bmd/Publications.html.

Software Innovations: The Influence of Quality, Diversity and Structure of Network Ties

ERIC Educational Resources Information Center

Singh, Harpeet

2010-01-01

There is high uncertainty associated with the outcomes of Information Technology (IT) investments and innovations. In such environments, IT actors (firm and individuals) are also unsure about their actions and preferences. The social relationships of these actors create substantial value for these actors in multiple ways (e.g. providing social…

The Structure of the Library Market for Scientific Journals: The Case of Chemistry.

ERIC Educational Resources Information Center

Bensman, Stephen J.

1996-01-01

An analysis of price and scientific value of chemistry journals concluded that scientific value does not play a role in the pricing of scientific journals and that consequently little relationship exists between scientific value and the prices charged libraries for journals. Describes a software package, Serials Evaluator, being developed at…

Iterative non-sequential protein structural alignment.

PubMed

Salem, Saeed; Zaki, Mohammed J; Bystroff, Christopher

2009-06-01

Structural similarity between proteins gives us insights into their evolutionary relationships when there is low sequence similarity. In this paper, we present a novel approach called SNAP for non-sequential pair-wise structural alignment. Starting from an initial alignment, our approach iterates over a two-step process consisting of a superposition step and an alignment step, until convergence. We propose a novel greedy algorithm to construct both sequential and non-sequential alignments. The quality of SNAP alignments were assessed by comparing against the manually curated reference alignments in the challenging SISY and RIPC datasets. Moreover, when applied to a dataset of 4410 protein pairs selected from the CATH database, SNAP produced longer alignments with lower rmsd than several state-of-the-art alignment methods. Classification of folds using SNAP alignments was both highly sensitive and highly selective. The SNAP software along with the datasets are available online at http://www.cs.rpi.edu/~zaki/software/SNAP.

GERICOS: A Generic Framework for the Development of On-Board Software

NASA Astrophysics Data System (ADS)

Plasson, P.; Cuomo, C.; Gabriel, G.; Gauthier, N.; Gueguen, L.; Malac-Allain, L.

2016-08-01

This paper presents an overview of the GERICOS framework (GEneRIC Onboard Software), its architecture, its various layers and its future evolutions. The GERICOS framework, developed and qualified by LESIA, offers a set of generic, reusable and customizable software components for the rapid development of payload flight software. The GERICOS framework has a layered structure. The first layer (GERICOS::CORE) implements the concept of active objects and forms an abstraction layer over the top of real-time kernels. The second layer (GERICOS::BLOCKS) offers a set of reusable software components for building flight software based on generic solutions to recurrent functionalities. The third layer (GERICOS::DRIVERS) implements software drivers for several COTS IP cores of the LEON processor ecosystem.

The Development of an Innovative Resonance Experiment Using Smartphones with Free Mobile Software Applications for Tertiary Education

ERIC Educational Resources Information Center

Abidin, Nurul Aina Syakirah Zainal; Tho, Siew Wei

2018-01-01

The purpose of this research was to design and develop hands-on practical physics activity for the determination of relationship between the fundamental frequency and wavelength of standing waves using open or closed resonance tubes. In this study, an innovative use of smartphone device for the hands-on practical activity was developed with the…

Structure-reactivity relationships between fluorescent chromophores and antioxidant activity of grain and sweet sorghum seeds

USDA-ARS?s Scientific Manuscript database

Polyphenolic structures, such as tannins, are the putative cause of a variety of seed functions including bird/insect resistance and antioxidant activity. Structure-reactivity relationships are necessary to understand the influence of polyphenolic chromophore structures on the tannin content and fr...

Quantitative structure-property relationships for prediction of boiling point, vapor pressure, and melting point.

PubMed

Dearden, John C

2003-08-01

Boiling point, vapor pressure, and melting point are important physicochemical properties in the modeling of the distribution and fate of chemicals in the environment. However, such data often are not available, and therefore must be estimated. Over the years, many attempts have been made to calculate boiling points, vapor pressures, and melting points by using quantitative structure-property relationships, and this review examines and discusses the work published in this area, and concentrates particularly on recent studies. A number of software programs are commercially available for the calculation of boiling point, vapor pressure, and melting point, and these have been tested for their predictive ability with a test set of 100 organic chemicals.

NASA/WVU Software Research Laboratory, 1995

NASA Technical Reports Server (NTRS)

Sabolish, George J.; Callahan, John R.

1995-01-01

In our second year, the NASA/WVU Software Research Lab has made significant strides toward analysis and solution of major software problems related to V&V activities. We have established working relationships with many ongoing efforts within NASA and continue to provide valuable input into policy and decision-making processes. Through our publications, technical reports, lecture series, newsletters, and resources on the World-Wide-Web, we provide information to many NASA and external parties daily. This report is a summary and overview of some of our activities for the past year. This report is divided into 6 chapters: Introduction, People, Support Activities, Process, Metrics, and Testing. The Introduction chapter (this chapter) gives an overview of our project beginnings and targets. The People chapter focuses on new people who have joined the Lab this year. The Support chapter briefly lists activities like our WWW pages, Technical Report Series, Technical Lecture Series, and Research Quarterly newsletter. Finally, the remaining four chapters discuss the major research areas that we have made significant progress towards producing meaningful task reports. These chapters can be regarded as portions of drafts of our task reports.

PREDICTING TOXICOLOGICAL ENDPOINTS OF CHEMICALS USING QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIPS (QSARS)

EPA Science Inventory

Quantitative structure-activity relationships (QSARs) are being developed to predict the toxicological endpoints for untested chemicals similar in structure to chemicals that have known experimental toxicological data. Based on a very large number of predetermined descriptors, a...

Riccardin C derivatives as anti-MRSA agents: structure-activity relationship of a series of hydroxylated bis(bibenzyl)s.

PubMed

Sawada, Hiromi; Okazaki, Miki; Morita, Daichi; Kuroda, Teruo; Matsuno, Kenji; Hashimoto, Yuichi; Miyachi, Hiroyuki

2012-12-15

Members of a series of macrocyclic bis(bibenzyl) riccardin-class derivatives were found to exhibit antibacterial activity towards methicillin-resistant Staphylococcus aureus (anti-MRSA activity). Structure-activity relationship (SAR) studies were conducted, focusing on the number and position of the hydroxyl groups. The minimum essential structure for anti-MRSA activity was also investigated. Copyright © 2012 Elsevier Ltd. All rights reserved.

Effectiveness of a Radiographic Anatomy Software Application for Enhancing Learning of Veterinary Radiographic Anatomy.

PubMed

Reiter, Rachel; Viehdorfer, Matt; Hescock, Kimmy; Clark, Terri; Nemanic, Sarah

The goal of this study was to determine the effectiveness of an interactive radiology software application that we developed to enhance learning of normal canine radiographic anatomy. All first-year veterinary medical students were eligible to participate in this subject pre-test-post-test experimental design. When presented with the software application, all students had completed two terms of gross anatomy in which the complete anatomy of the dog had been taught using a combination of lectures and laboratory dissections, including radiographic examples. The software application was divided into four body regions: front limb, hind limb, skull/spine, and thorax/abdomen, each with a learning mode and a quiz mode. Quizzes were composed of 15 questions drawn pseudo-randomly without repeat from all structures within a region (median 206 structures). Students were initially given the software application with only the quiz mode activated. After completing four quizzes, one for each body region, students were given access to the software application with both learning mode and quiz mode activated. Students were instructed to spend 30 minutes using the learning mode to study the radiographic anatomy of each region and to retake each quiz. Quiz scores after using the learning mode were significantly higher for each body region (p<.001), with a large effect size for all four regions (Cohen's d=0.83-1.56). These results suggest that this radiographic anatomy software application is an effective tool for students to use to learn normal radiographic anatomy.

The Relationship between Job Satisfaction and Intent to Turnover among Software Engineers in the Information Technology Industry

ERIC Educational Resources Information Center

Agada, Chuks N.

2013-01-01

The focus of this study was to examine the relationship between job satisfaction and intent to turnover among software engineers in the information technology (IT) industry. The population that was analyzed in this study was software engineers in the IT industry to determine whether there is a relationship between job satisfaction and intent to…

Coal gasification systems engineering and analysis. Appendix H: Work breakdown structure

NASA Technical Reports Server (NTRS)

1980-01-01

A work breakdown structure (WBS) is presented which encompasses the multiple facets (hardware, software, services, and other tasks) of the coal gasification program. The WBS is shown to provide the basis for the following: management and control; cost estimating; budgeting and reporting; scheduling activities; organizational structuring; specification tree generation; weight allocation and control; procurement and contracting activities; and serves as a tool for program evaluation.

Comparison of in silico models for prediction of mutagenicity.

PubMed

Bakhtyari, Nazanin G; Raitano, Giuseppa; Benfenati, Emilio; Martin, Todd; Young, Douglas

2013-01-01

Using a dataset with more than 6000 compounds, the performance of eight quantitative structure activity relationships (QSAR) models was evaluated: ACD/Tox Suite, Absorption, Distribution, Metabolism, Elimination, and Toxicity of chemical substances (ADMET) predictor, Derek, Toxicity Estimation Software Tool (T.E.S.T.), TOxicity Prediction by Komputer Assisted Technology (TOPKAT), Toxtree, CEASAR, and SARpy (SAR in python). In general, the results showed a high level of performance. To have a realistic estimate of the predictive ability, the results for chemicals inside and outside the training set for each model were considered. The effect of applicability domain tools (when available) on the prediction accuracy was also evaluated. The predictive tools included QSAR models, knowledge-based systems, and a combination of both methods. Models based on statistical QSAR methods gave better results.

The Virtual Mouse Brain: A Computational Neuroinformatics Platform to Study Whole Mouse Brain Dynamics.

PubMed

Melozzi, Francesca; Woodman, Marmaduke M; Jirsa, Viktor K; Bernard, Christophe

2017-01-01

Connectome-based modeling of large-scale brain network dynamics enables causal in silico interrogation of the brain's structure-function relationship, necessitating the close integration of diverse neuroinformatics fields. Here we extend the open-source simulation software The Virtual Brain (TVB) to whole mouse brain network modeling based on individual diffusion magnetic resonance imaging (dMRI)-based or tracer-based detailed mouse connectomes. We provide practical examples on how to use The Virtual Mouse Brain (TVMB) to simulate brain activity, such as seizure propagation and the switching behavior of the resting state dynamics in health and disease. TVMB enables theoretically driven experimental planning and ways to test predictions in the numerous strains of mice available to study brain function in normal and pathological conditions.

Prediction on the inhibition ratio of pyrrolidine derivatives on matrix metalloproteinase based on gene expression programming.

PubMed

Li, Yuqin; You, Guirong; Jia, Baoxiu; Si, Hongzong; Yao, Xiaojun

2014-01-01

Quantitative structure-activity relationships (QSAR) were developed to predict the inhibition ratio of pyrrolidine derivatives on matrix metalloproteinase via heuristic method (HM) and gene expression programming (GEP). The descriptors of 33 pyrrolidine derivatives were calculated by the software CODESSA, which can calculate quantum chemical, topological, geometrical, constitutional, and electrostatic descriptors. HM was also used for the preselection of 5 appropriate molecular descriptors. Linear and nonlinear QSAR models were developed based on the HM and GEP separately and two prediction models lead to a good correlation coefficient (R (2)) of 0.93 and 0.94. The two QSAR models are useful in predicting the inhibition ratio of pyrrolidine derivatives on matrix metalloproteinase during the discovery of new anticancer drugs and providing theory information for studying the new drugs.

Forecasting the Environmental Impacts of New Energetic Materials

DTIC Science & Technology

2010-11-30

Quantitative structure- activity relationships for chemical reductions of organic contaminants. Environmental Toxicology and Chemistry 22(8): 1733-1742. QSARs ...activity relationships [ QSARs ]) and the use of these properties to predict the chemical?s fate with multimedia assessment models. SERDP has recently...has several parts, including the prediction of chemical properties (e.g., with quantitative structure-activity relationships [ QSARs ]) and the use of

An object-oriented class library for medical software development.

PubMed

O'Kane, K C; McColligan, E E

1996-12-01

The objective of this research is the development of a Medical Object Library (MOL) consisting of reusable, inheritable, portable, extendable C++ classes that facilitate rapid development of medical software at reduced cost and increased functionality. The result of this research is a library of class objects that range in function from string and hierarchical file handling entities to high level, procedural agents that perform increasingly complex, integrated tasks. A system built upon these classes is compatible with any other system similarly constructed with respect to data definitions, semantics, data organization and storage. As new objects are built, they can be added to the class library for subsequent use. The MOL is a toolkit of software objects intended to support a common file access methodology, a unified medical record structure, consistent message processing, standard graphical display facilities and uniform data collection procedures. This work emphasizes the relationship that potentially exists between the structure of a hierarchical medical record and procedural language components by means of a hierarchical class library and tree structured file access facility. In doing so, it attempts to establish interest in and demonstrate the practicality of the hierarchical medical record model in the modern context of object oriented programming.

Towards an Early Software Effort Estimation Based on Functional and Non-Functional Requirements

NASA Astrophysics Data System (ADS)

Kassab, Mohamed; Daneva, Maya; Ormandjieva, Olga

The increased awareness of the non-functional requirements as a key to software project and product success makes explicit the need to include them in any software project effort estimation activity. However, the existing approaches to defining size-based effort relationships still pay insufficient attention to this need. This paper presents a flexible, yet systematic approach to the early requirements-based effort estimation, based on Non-Functional Requirements ontology. It complementarily uses one standard functional size measurement model and a linear regression technique. We report on a case study which illustrates the application of our solution approach in context and also helps evaluate our experiences in using it.

Investigating the Structural Relationship for the Determinants of Cloud Computing Adoption in Education

ERIC Educational Resources Information Center

Bhatiasevi, Veera; Naglis, Michael

2016-01-01

This research is one of the first few to investigate the adoption and usage of cloud computing in higher education in the context of developing countries, in this case Thailand. It proposes extending the technology acceptance model to integrate subjective norm, perceived convenience, trust, computer self-efficacy, and software functionality in…

[Neurosurgical planning using osirix software].

PubMed

Jaimovich, Sebastián Gastón; Guevara, Martin; Pampin, Sergio; Jaimovich, Roberto; Gardella, Javier Luis

2014-01-01

Anatomical individuality is key to reduce surgical trauma and obtain a better outcome. Nowadays, the advances in neuroimaging has allowed us to analyze this anatomical individuality and to plan the surgery. With this objective, we present our experience with the OsiriX software. We present three different applications as example of forty procedures performed. Case 1: Patient with a premotor cortex convexity parasagittal meningioma; Case 2: Patient with a nonfunctioning pituitary macroadenoma operated on 2 years ago in another institution, achieving a partial resection by a transsphenoidal approach; Case 3: Patient with bilateral middle cerebellar peduncles lesions. OsiriX Software was used for surgical planning. Volumetric CT and MRI images were fused and 3D reconstruction images obtained, to analyze anatomical relationships, measure distances, coordinates and trajectories, among other features. OsiriX software is a useful, open-source and free software tool that provides the surgeon with valuable information. It allows to study individual patient's anatomy and plan a surgical approach in a fast, simple, inexpensive and safety way. In Case 1 the software let us analyze the relationship of the tumor with the surrounding structures in order to minimize the approach's morbidity. In Case 2, to understand the unique anatomic characteristics of an already operated patient giving us important information regarding pathways and need for extra bone removal, achieving a complete tumor resection by an endoscopic transnasal approach. In Case 3, allowed us to obtain the stereotactic coordinates and trajectory for a not visualizable CT scan lesion. When expensive neuronavigation systems are not available, OsiriX is an alternative for neurosurgical planning, with the aim of reducing trauma and surgical morbidity.

Molecular design and structure--activity relationships leading to the potent, selective, and orally active thrombin active site inhibitor BMS-189664.

PubMed

Das, Jagabandhu; Kimball, S David; Hall, Steven E; Han, Wen Ching; Iwanowicz, Edwin; Lin, James; Moquin, Robert V; Reid, Joyce A; Sack, John S; Malley, Mary F; Chang, Chiehying Y; Chong, Saeho; Wang-Iverson, David B; Roberts, Daniel G M; Seiler, Steven M; Schumacher, William A; Ogletree, Martin L

2002-01-07

A series of structurally novel small molecule inhibitors of human alpha-thrombin was prepared to elucidate their structure-activity relationships (SARs), selectivity and activity in vivo. BMS-189664 (3) is identified as a potent, selective, and orally active reversible inhibitor of human alpha-thrombin which is efficacious in vivo in a mouse lethality model, and at inhibiting both arterial and venous thrombosis in cynomolgus monkey models.

NASA's Approach to Software Assurance

NASA Technical Reports Server (NTRS)

Wetherholt, Martha

2015-01-01

NASA defines software assurance as: the planned and systematic set of activities that ensure conformance of software life cycle processes and products to requirements, standards, and procedures via quality, safety, reliability, and independent verification and validation. NASA's implementation of this approach to the quality, safety, reliability, security and verification and validation of software is brought together in one discipline, software assurance. Organizationally, NASA has software assurance at each NASA center, a Software Assurance Manager at NASA Headquarters, a Software Assurance Technical Fellow (currently the same person as the SA Manager), and an Independent Verification and Validation Organization with its own facility. An umbrella risk mitigation strategy for safety and mission success assurance of NASA's software, software assurance covers a wide area and is better structured to address the dynamic changes in how software is developed, used, and managed, as well as it's increasingly complex functionality. Being flexible, risk based, and prepared for challenges in software at NASA is essential, especially as much of our software is unique for each mission.

The cleanroom case study in the Software Engineering Laboratory: Project description and early analysis

NASA Technical Reports Server (NTRS)

Green, Scott; Kouchakdjian, Ara; Basili, Victor; Weidow, David

1990-01-01

This case study analyzes the application of the cleanroom software development methodology to the development of production software at the NASA/Goddard Space Flight Center. The cleanroom methodology emphasizes human discipline in program verification to produce reliable software products that are right the first time. Preliminary analysis of the cleanroom case study shows that the method can be applied successfully in the FDD environment and may increase staff productivity and product quality. Compared to typical Software Engineering Laboratory (SEL) activities, there is evidence of lower failure rates, a more complete and consistent set of inline code documentation, a different distribution of phase effort activity, and a different growth profile in terms of lines of code developed. The major goals of the study were to: (1) assess the process used in the SEL cleanroom model with respect to team structure, team activities, and effort distribution; (2) analyze the products of the SEL cleanroom model and determine the impact on measures of interest, including reliability, productivity, overall life-cycle cost, and software quality; and (3) analyze the residual products in the application of the SEL cleanroom model, such as fault distribution, error characteristics, system growth, and computer usage.

DEVELOPMENT OF STRUCTURE ACTIVITY RELATIONSHIPS FOR ASSESSING ECOLOGICAL RISKS

EPA Science Inventory

In the field of environmental toxicology, structure activity relationships (SARs) have developed as scientifically-credible tools for predicting the effects of chemicals when little or no empirical data are available.

A multimedia Anatomy Browser incorporating a knowledge base and 3D images.

PubMed Central

Eno, K.; Sundsten, J. W.; Brinkley, J. F.

1991-01-01

We describe a multimedia program for teaching anatomy. The program, called the Anatomy Browser, displays cross-sectional and topographical images, with outlines around structures and regions of interest. The user may point to these structures and retrieve text descriptions, view symbolic relationships between structures, or view spatial relationships by accessing 3-D graphics animations from videodiscs produced specifically for this program. The software also helps students exercise what they have learned by asking them to identify structures by name and location. The program is implemented in a client-server architecture, with the user interface residing on a Macintosh, while images, data, and a growing symbolic knowledge base of anatomy are stored on a fileserver. This architecture allows us to develop practical tutorial modules that are in current use, while at the same time developing the knowledge base that will lead to more intelligent tutorial systems. PMID:1807699

Thermostability in rubredoxin and its relationship to mechanical rigidity

NASA Astrophysics Data System (ADS)

Rader, A. J.

2010-03-01

The source of increased stability in proteins from organisms that thrive in extreme thermal environments is not well understood. Previous experimental and theoretical studies have suggested many different features possibly responsible for such thermostability. Many of these thermostabilizing mechanisms can be accounted for in terms of structural rigidity. Thus a plausible hypothesis accounting for this remarkable stability in thermophilic enzymes states that these enzymes have enhanced conformational rigidity at temperatures below their native, functioning temperature. Experimental evidence exists to both support and contradict this supposition. We computationally investigate the relationship between thermostability and rigidity using rubredoxin as a case study. The mechanical rigidity is calculated using atomic models of homologous rubredoxin structures from the hyperthermophile Pyrococcus furiosus and mesophile Clostridium pasteurianum using the FIRST software. A global increase in structural rigidity (equivalently a decrease in flexibility) corresponds to an increase in thermostability. Locally, rigidity differences (between mesophilic and thermophilic structures) agree with differences in protection factors.

[Quantitative relationship between gas chromatographic retention time and structural parameters of alkylphenols].

PubMed

Ruan, Xiaofang; Zhang, Ruisheng; Yao, Xiaojun; Liu, Mancang; Fan, Botao

2007-03-01

Alkylphenols are a group of permanent pollutants in the environment and could adversely disturb the human endocrine system. It is therefore important to effectively separate and measure the alkylphenols. To guide the chromatographic analysis of these compounds in practice, the development of quantitative relationship between the molecular structure and the retention time of alkylphenols becomes necessary. In this study, topological, constitutional, geometrical, electrostatic and quantum-chemical descriptors of 44 alkylphenols were calculated using a software, CODESSA, and these descriptors were pre-selected using the heuristic method. As a result, three-descriptor linear model (LM) was developed to describe the relationship between the molecular structure and the retention time of alkylphenols. Meanwhile, the non-linear regression model was also developed based on support vector machine (SVM) using the same three descriptors. The correlation coefficient (R(2)) for the LM and SVM was 0.98 and 0. 92, and the corresponding root-mean-square error was 0. 99 and 2. 77, respectively. By comparing the stability and prediction ability of the two models, it was found that the linear model was a better method for describing the quantitative relationship between the retention time of alkylphenols and the molecular structure. The results obtained suggested that the linear model could be applied for the chromatographic analysis of alkylphenols with known molecular structural parameters.

The experience factory: Can it make you a 5? or what is its relationship to other quality and improvement concepts?

NASA Technical Reports Server (NTRS)

Basili, Victor R.

1992-01-01

The concepts of quality improvements have permeated many businesses. It is clear that the nineties will be the quality era for software and there is a growing need to develop or adapt quality improvement approaches to the software business. Thus we must understand software as an artifact and software as a business. Since the business we are dealing with is software, we must understand the nature of software and software development. The software discipline is evolutionary and experimental; it is a laboratory science. Software is development not production. The technologies of the discipline are human based. There is a lack of models that allow us to reason about the process and the product. All software is not the same; process is a variable, goals are variable, etc. Packaged, reusable, experiences require additional resources in the form of organization, processes, people, etc. There have been a variety of organizational frameworks proposed to improve quality for various businesses. The ones discussed in this presentation include: Plan-Do-Check-Act, a quality improvement process based upon a feedback cycle for optimizing a single process model/production line; the Experience Factory/Quality Improvement Paradigm, continuous improvements through the experimentation, packaging, and reuse of experiences based upon a business's needs; Total Quality Management, a management approach to long term success through customer satisfaction based on the participation of all members of an organization; the SEI capability maturity model, a staged process improvement based upon assessment with regard to a set of key process areas until you reach a level 5 which represents a continuous process improvement; and Lean (software) Development, a principle supporting the concentration of the production on 'value added' activities and the elimination of reduction of 'not value added' activities.

Software and resources for computational medicinal chemistry

PubMed Central

Liao, Chenzhong; Sitzmann, Markus; Pugliese, Angelo; Nicklaus, Marc C

2011-01-01

Computer-aided drug design plays a vital role in drug discovery and development and has become an indispensable tool in the pharmaceutical industry. Computational medicinal chemists can take advantage of all kinds of software and resources in the computer-aided drug design field for the purposes of discovering and optimizing biologically active compounds. This article reviews software and other resources related to computer-aided drug design approaches, putting particular emphasis on structure-based drug design, ligand-based drug design, chemical databases and chemoinformatics tools. PMID:21707404

Lessons in modern digital field geology: Open source software, 3D techniques, and the new world of digital mapping

NASA Astrophysics Data System (ADS)

Pavlis, Terry; Hurtado, Jose; Langford, Richard; Serpa, Laura

2014-05-01

Although many geologists refuse to admit it, it is time to put paper-based geologic mapping into the historical archives and move to the full potential of digital mapping techniques. For our group, flat map digital geologic mapping is now a routine operation in both research and instruction. Several software options are available, and basic proficiency with the software can be learned in a few hours of instruction and practice. The first practical field GIS software, ArcPad, remains a viable, stable option on Windows-based systems. However, the vendor seems to be moving away from ArcPad in favor of mobile software solutions that are difficult to implement without GIS specialists. Thus, we have pursued a second software option based on the open source program QGIS. Our QGIS system uses the same shapefile-centric data structure as our ArcPad system, including similar pop-up data entry forms and generic graphics for easy data management in the field. The advantage of QGIS is that the same software runs on virtually all common platforms except iOS, although the Android version remains unstable as of this writing. A third software option we are experimenting with for flat map-based field work is Fieldmove, a derivative of the 3D-capable program Move developed by Midland Valley. Our initial experiments with Fieldmove are positive, particularly with the new, inexpensive (<300Euros) Windows tablets. However, the lack of flexibility in data structure makes for cumbersome workflows when trying to interface our existing shapefile-centric data structures to Move. Nonetheless, in spring 2014 we will experiment with full-3D immersion in the field using the full Move software package in combination with ground based LiDAR and photogrammetry. One new workflow suggested by our initial experiments is that field geologists should consider using photogrammetry software to capture 3D visualizations of key outcrops. This process is now straightforward in several software packages, and it affords a previously unheard of potential for communicating the complexity of key exposures. For example, in studies of metamorphic structures we often search for days to find "Rosetta Stone" outcrops that display key geometric relationships. While conventional photographs rarely can capture the essence of the field exposure, capturing a true 3D representation of the exposure with multiple photos from many orientations can solve this communication problem. As spatial databases evolve these 3D models should be readily importable into the database.

Clustering of 3D-Structure Similarity Based Network of Secondary Metabolites Reveals Their Relationships with Biological Activities.

PubMed

Ohtana, Yuki; Abdullah, Azian Azamimi; Altaf-Ul-Amin, Md; Huang, Ming; Ono, Naoaki; Sato, Tetsuo; Sugiura, Tadao; Horai, Hisayuki; Nakamura, Yukiko; Morita Hirai, Aki; Lange, Klaus W; Kibinge, Nelson K; Katsuragi, Tetsuo; Shirai, Tsuyoshi; Kanaya, Shigehiko

2014-12-01

Developing database systems connecting diverse species based on omics is the most important theme in big data biology. To attain this purpose, we have developed KNApSAcK Family Databases, which are utilized in a number of researches in metabolomics. In the present study, we have developed a network-based approach to analyze relationships between 3D structure and biological activity of metabolites consisting of four steps as follows: construction of a network of metabolites based on structural similarity (Step 1), classification of metabolites into structure groups (Step 2), assessment of statistically significant relations between structure groups and biological activities (Step 3), and 2-dimensional clustering of the constructed data matrix based on statistically significant relations between structure groups and biological activities (Step 4). Applying this method to a data set consisting of 2072 secondary metabolites and 140 biological activities reported in KNApSAcK Metabolite Activity DB, we obtained 983 statistically significant structure group-biological activity pairs. As a whole, we systematically analyzed the relationship between 3D-chemical structures of metabolites and biological activities. © 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Structural determinants of ubiquitin-CXC chemokine receptor 4 interaction.

PubMed

Saini, Vikas; Marchese, Adriano; Tang, Wei-Jen; Majetschak, Matthias

2011-12-23

Ubiquitin, a post-translational protein modifier inside the cell, functions as a CXC chemokine receptor (CXCR) 4 agonist outside the cell. However, the structural determinants of the interaction between extracellular ubiquitin and CXCR4 remain unknown. Utilizing C-terminal truncated ubiquitin and ubiquitin mutants, in which surface residues that are known to interact with ubiquitin binding domains in interacting proteins are mutated (Phe-4, Leu-8, Ile-44, Asp-58, Val-70), we provide evidence that the ubiquitin-CXCR4 interaction follows a two-site binding mechanism in which the hydrophobic surfaces surrounding Phe-4 and Val-70 are important for receptor binding, whereas the flexible C terminus facilitates receptor activation. Based on these findings and the available crystal structures, we then modeled the ubiquitin-CXCR4 interface with the RosettaDock software followed by small manual adjustments, which were guided by charge complementarity and anticipation of a conformational switch of CXCR4 upon activation. This model suggests three residues of CXCR4 (Phe-29, Phe-189, Lys-271) as potential interaction sites. Binding studies with HEK293 cells overexpressing wild type and CXCR4 after site-directed mutagenesis confirm that these residues are important for ubiquitin binding but that they do not contribute to the binding of stromal cell-derived factor 1α. Our findings suggest that the structural determinants of the CXCR4 agonist activity of ubiquitin mimic the typical structure-function relationship of chemokines. Furthermore, we provide evidence for separate and specific ligand binding sites on CXCR4. As exogenous ubiquitin has been shown to possess therapeutic potential, our findings are expected to facilitate the structure-based design of new compounds with ubiquitin-mimetic actions on CXCR4.

Reaction of diazepam and related benzodiazepines with chlorine. Kinetics, transformation products and in-silico toxicological assessment.

PubMed

Carpinteiro, Inmaculada; Rodil, Rosario; Quintana, José Benito; Cela, Rafael

2017-09-01

In this work, the reaction of four benzodiazepines (diazepam, oxazepam, nordazepam and temazepam) during water chlorination was studied by means of liquid chromatography-quadrupole-time of flight-mass spectrometry (LC-QTOF-MS). For those compounds that showed a significant degradation, i.e. diazepam, oxazepam and nordazepam, parameters affecting to the reaction kinetics (pH, chlorine and bromide level) were studied in detail and transformation products were tentatively identified. The oxidation reactions followed pseudofirst-order kinetics with rate constants in the range of 1.8-42.5 M -1  s -1 , 0.13-1.16 M -1  s -1 and 0.04-20.4 M -1  s -1 corresponding to half-life values in the range of 1.9-146 min, 1.8-87 h and 2.5-637 h for oxazepam, nordazepam and diazepam, respectively, depending of the levels of studied parameters. Chlorine and pH affected significantly the reaction kinetics, where an increase of the pH resulted into a decrease of the reaction rate, whereas higher chlorine dosages led to faster kinetics, as expected in this case. The transformation of the studied benzodiazepines occurs mainly at the 1,4-diazepine 7-membered-ring, resulting in ring opening to form benzophenone derivatives or the formation of a 6-membered pyrimidine ring, leading to quinazoline derivatives. The formation of these by-products was also tested in real surface water samples observing kinetics of oxazepam degradation slower in river than in creek water, while the degradation of the two other benzodiazepines occurred only in the simpler sample (creek water). Finally, the acute and chronical toxicity and mutagenicity of precursors and transformation products were estimated using quantitative structure-activity relationship (QSAR) software tools: Ecological Structure Activity Relationships (ECOSAR) and Toxicity Estimation Software Tool (TEST), finding that some transformation products could be more toxic/mutagenic than the precursor drug, but additional test would be needed to confirm this fact. Copyright © 2017 Elsevier Ltd. All rights reserved.

Familias 3 - Extensions and new functionality.

PubMed

Kling, Daniel; Tillmar, Andreas O; Egeland, Thore

2014-11-01

In relationship testing the aim is to determine the most probable pedigree structure given genetic marker data for a set of persons. Disaster Victim Identification (DVI) based on DNA data from presumed relatives of the missing persons can be considered to be a collection of relationship problems. Forensic calculations in investigative mode address questions like "How many markers and reference persons are needed?" Such questions can be answered by simulations. Mutations, deviations from Hardy-Weinberg Equilibrium (or more generally, accounting for population substructure) and silent alleles cannot be ignored when evaluating forensic evidence in case work. With the advent of new markers, so called microvariants have become more common. Previous mutation models are no longer appropriate and a new model is proposed. This paper describes methods designed to deal with DVI problems and a new simulation model to study distribution of likelihoods. There are softwares available, addressing similar problems. However, for some problems including DVI, we are not aware of freely available validated software. The Familias software has long been widely used by forensic laboratories worldwide to compute likelihoods in relationship scenarios, though previous versions have lacked desired functionality, such as the above mentioned. The extensions as well as some other novel features have been implemented in the new version, freely available at www.familias.no. The implementation and validation are briefly mentioned leaving complete details to Supplementary sections. Copyright © 2014 Elsevier Ireland Ltd. All rights reserved.

“Il flauto magico” still works: Mozart’s secret of ventilation

PubMed Central

2013-01-01

Background Synchronisation/coupling between respiratory patterns and musical structure. Methods Healthy professional musicians and members of the audience were studied during a performance of W.A. Mozart’s Piano Concerto KV 449. Electrocardiogram (ECG)/Heart Rate Variability (HRV) data recording (Schiller: Medilog®AR12, ECG-channels: 3, sampling rate: 4096 Hz, 16 Bit) was carried out and a simultaneous synchronized high definition video/audio recording was made. The breathing-specific data were subsequently extracted using Electrocardiogram-derived respiration (EDR; Software: Schiller medilog®DARWIN) from the HRV data and overlaid at the same time onto the musical score using FINALE 2011 notation software and the GIMP 2.0 graphics programme. The musical score was graphically modified graphically so that the time code of the breathing signals coincided exactly with the notated musical elements. Thus a direct relationship could be produced between the musicians’ breathing activity and the musical texture. In parallel with the medical/technical analysis, a music analysis of the score was conducted with regard to the style and formal shaping of the composition. Results It was found that there are two archetypes of ideally typical breathing behaviour in professional musicians that either drive the musical creation, performance and experience or are driven by the musical structure itself. These archetypes also give rise to various states of synchronisation and regulation between performers, audience and the musical structure. Conclusions There are two archetypes of musically-induced breathing which not only represent the identity of music and human physiology but also offer new approaches for multidisciplinary respiratory medicine. PMID:23509946

Impact of Machine-Translated Text on Entity and Relationship Extraction

DTIC Science & Technology

2014-12-01

20 1 1. Introduction Using social network analysis tools is an important asset in...semantic modeling software to automatically build detailed network models from unstructured text. Contour imports unstructured text and then maps the text...onto an existing ontology of frames at the sentence level, using FrameNet, a structured language model, and through Semantic Role Labeling ( SRL

Model Analysis and Model Creation: Capturing the Task-Model Structure of Quantitative Item Domains. Research Report. ETS RR-06-11

ERIC Educational Resources Information Center

Deane, Paul; Graf, Edith Aurora; Higgins, Derrick; Futagi, Yoko; Lawless, René

2006-01-01

This study focuses on the relationship between item modeling and evidence-centered design (ECD); it considers how an appropriately generalized item modeling software tool can support systematic identification and exploitation of task-model variables, and then examines the feasibility of this goal, using linear-equation items as a test case. The…

Structure-activity relationship of indoloquinoline analogs anti-MRSA.

PubMed

Zhao, Min; Kamada, Tomonori; Takeuchi, Aya; Nishioka, Hiromi; Kuroda, Teruo; Takeuchi, Yasuo

2015-12-01

Indolo[3,2-b]quinoline analogs (3a-3s), 4-(acridin-9-ylamino) phenol hydrochloride (4), benzofuro[3,2-b]quinoline (3t), indeno[1,2-b]quinolines (3u and 3v) have been synthesized. Those compounds were found to exhibit anti-bacterial activity towards Methicillin-resistant Staphylococcus aureus (anti-MRSA activity). Structure-activity relationship studies were conducted that indoloquinoline ring, benzofuroquinoline ring and 4-aminophenol group are essential structure for anti-MRSA activity. Copyright © 2015 Elsevier Ltd. All rights reserved.

Computer-aided discovery of biological activity spectra for anti-aging and anti-cancer olive oil oleuropeins.

PubMed

Corominas-Faja, Bruna; Santangelo, Elvira; Cuyàs, Elisabet; Micol, Vicente; Joven, Jorge; Ariza, Xavier; Segura-Carretero, Antonio; García, Jordi; Menendez, Javier A

2014-09-01

Aging is associated with common conditions, including cancer, diabetes, cardiovascular disease, and Alzheimer's disease. The type of multi-targeted pharmacological approach necessary to address a complex multifaceted disease such as aging might take advantage of pleiotropic natural polyphenols affecting a wide variety of biological processes. We have recently postulated that the secoiridoids oleuropein aglycone (OA) and decarboxymethyl oleuropein aglycone (DOA), two complex polyphenols present in health-promoting extra virgin olive oil (EVOO), might constitute a new family of plant-produced gerosuppressant agents. This paper describes an analysis of the biological activity spectra (BAS) of OA and DOA using PASS (Prediction of Activity Spectra for Substances) software. PASS can predict thousands of biological activities, as the BAS of a compound is an intrinsic property that is largely dependent on the compound's structure and reflects pharmacological effects, physiological and biochemical mechanisms of action, and specific toxicities. Using Pharmaexpert, a tool that analyzes the PASS-predicted BAS of substances based on thousands of "mechanism-effect" and "effect-mechanism" relationships, we illuminate hypothesis-generating pharmacological effects, mechanisms of action, and targets that might underlie the anti-aging/anti-cancer activities of the gerosuppressant EVOO oleuropeins.

Structure-Thermodynamics-Antioxidant Activity Relationships of Selected Natural Phenolic Acids and Derivatives: An Experimental and Theoretical Evaluation

PubMed Central

Zheng, Jie; Liang, Guizhao

2015-01-01

Phenolic acids and derivatives have potential biological functions, however, little is known about the structure-activity relationships and the underlying action mechanisms of these phenolic acids to date. Herein we investigate the structure-thermodynamics-antioxidant relationships of 20 natural phenolic acids and derivatives using DPPH• scavenging assay, density functional theory calculations at the B3LYP/6-311++G(d,p) levels of theory, and quantitative structure-activity relationship (QSAR) modeling. Three main working mechanisms (HAT, SETPT and SPLET) are explored in four micro-environments (gas-phase, benzene, water and ethanol). Computed thermodynamics parameters (BDE, IP, PDE, PA and ETE) are compared with the experimental radical scavenging activities against DPPH•. Available theoretical and experimental investigations have demonstrated that the extended delocalization and intra-molecular hydrogen bonds are the two main contributions to the stability of the radicals. The C = O or C = C in COOH, COOR, C = CCOOH and C = CCOOR groups, and orthodiphenolic functionalities are shown to favorably stabilize the specific radical species to enhance the radical scavenging activities, while the presence of the single OH in the ortho position of the COOH group disfavors the activities. HAT is the thermodynamically preferred mechanism in the gas phase and benzene, whereas SPLET in water and ethanol. Furthermore, our QSAR models robustly represent the structure-activity relationships of these explored compounds in polar media. PMID:25803685

Structure-thermodynamics-antioxidant activity relationships of selected natural phenolic acids and derivatives: an experimental and theoretical evaluation.

PubMed

Chen, Yuzhen; Xiao, Huizhi; Zheng, Jie; Liang, Guizhao

2015-01-01

Phenolic acids and derivatives have potential biological functions, however, little is known about the structure-activity relationships and the underlying action mechanisms of these phenolic acids to date. Herein we investigate the structure-thermodynamics-antioxidant relationships of 20 natural phenolic acids and derivatives using DPPH• scavenging assay, density functional theory calculations at the B3LYP/6-311++G(d,p) levels of theory, and quantitative structure-activity relationship (QSAR) modeling. Three main working mechanisms (HAT, SETPT and SPLET) are explored in four micro-environments (gas-phase, benzene, water and ethanol). Computed thermodynamics parameters (BDE, IP, PDE, PA and ETE) are compared with the experimental radical scavenging activities against DPPH•. Available theoretical and experimental investigations have demonstrated that the extended delocalization and intra-molecular hydrogen bonds are the two main contributions to the stability of the radicals. The C = O or C = C in COOH, COOR, C = CCOOH and C = CCOOR groups, and orthodiphenolic functionalities are shown to favorably stabilize the specific radical species to enhance the radical scavenging activities, while the presence of the single OH in the ortho position of the COOH group disfavors the activities. HAT is the thermodynamically preferred mechanism in the gas phase and benzene, whereas SPLET in water and ethanol. Furthermore, our QSAR models robustly represent the structure-activity relationships of these explored compounds in polar media.

Using Chemoinformatics, Bioinformatics, and Bioassay to Predict and Explain the Antibacterial Activity of Nonantibiotic Food and Drug Administration Drugs.

PubMed

Kahlous, Nour Aldin; Bawarish, Muhammad Al Mohdi; Sarhan, Muhammad Arabi; Küpper, Manfred; Hasaba, Ali; Rajab, Mazen

2017-04-01

Discovering of new and effective antibiotics is a major issue facing scientists today. Luckily, the development of computer science offers new methods to overcome this issue. In this study, a set of computer software was used to predict the antibacterial activity of nonantibiotic Food and Drug Administration (FDA)-approved drugs, and to explain their action by possible binding to well-known bacterial protein targets, along with testing their antibacterial activity against Gram-positive and Gram-negative bacteria. A three-dimensional virtual screening method that relies on chemical and shape similarity was applied using rapid overlay of chemical structures (ROCS) software to select candidate compounds from the FDA-approved drugs database that share similarity with 17 known antibiotics. Then, to check their antibacterial activity, disk diffusion test was applied on Staphylococcus aureus and Escherichia coli. Finally, a protein docking method was applied using HYBRID software to predict the binding of the active candidate to the target receptor of its similar antibiotic. Of the 1,991 drugs that were screened, 34 had been selected and among them 10 drugs showed antibacterial activity, whereby drotaverine and metoclopramide activities were without precedent reports. Furthermore, the docking process predicted that diclofenac, drotaverine, (S)-flurbiprofen, (S)-ibuprofen, and indomethacin could bind to the protein target of their similar antibiotics. Nevertheless, their antibacterial activities are weak compared with those of their similar antibiotics, which can be potentiated further by performing chemical modifications on their structure.

The structure-activity relationship of inhibitors of serotonin uptake and receptor binding

NASA Astrophysics Data System (ADS)

Hansch, Corwin; Caldwell, Jonathan

1991-10-01

An analysis of five different datasets of inhibitors of serotonin uptake has yielded quantitative structure/ activity relationships (QSARs) which delineate the role of steric and hydrophobic properties essential for inhibition by phenylethylamine-type analogues.

Essential Set of Molecular Descriptors for ADME Prediction in Drug and Environmental Chemical Space

EPA Science Inventory

Historically, the disciplines of pharmacology and toxicology have embraced quantitative structure-activity relationships (QSAR) and quantitative structure-property relationships (QSPR) to predict ADME properties or biological activities of untested chemicals. The question arises ...

Verification of operation of the actuator control system using the integration the B&R Automation Studio software with a virtual model of the actuator system

NASA Astrophysics Data System (ADS)

Herbuś, K.; Ociepka, P.

2017-08-01

In the work is analysed a sequential control system of a machine for separating and grouping work pieces for processing. Whereas, the area of the considered problem is related with verification of operation of an actuator system of an electro-pneumatic control system equipped with a PLC controller. Wherein to verification is subjected the way of operation of actuators in view of logic relationships assumed in the control system. The actuators of the considered control system were three drives of linear motion (pneumatic cylinders). And the logical structure of the system of operation of the control system is based on the signals flow graph. The tested logical structure of operation of the electro-pneumatic control system was implemented in the Automation Studio software of B&R company. This software is used to create programs for the PLC controllers. Next, in the FluidSIM software was created the model of the actuator system of the control system of a machine. To verify the created program for the PLC controller, simulating the operation of the created model, it was utilized the approach of integration these two programs using the tool for data exchange in the form of the OPC server.

Student Use of Scaffolding Software: Relationships with Motivation and Conceptual Understanding

NASA Astrophysics Data System (ADS)

Butler, Kyle A.; Lumpe, Andrew

2008-10-01

This study was designed to theoretically articulate and empirically assess the role of computer scaffolds. In this project, several examples of educational software were developed to scaffold the learning of students performing high level cognitive activities. The software used in this study, Artemis, focused on scaffolding the learning of students as they performed information seeking activities. As 5th grade students traveled through a project-based science unit on photosynthesis, researchers used a pre-post design to test for both student motivation and student conceptual understanding of photosynthesis. To measure both variables, a motivation survey and three methods of concept map analysis were used. The student use of the scaffolding features was determined using a database that tracked students' movement between scaffolding tools. The gain scores of each dependent variable was then correlated to the students' feature use (time and hits) embedded in the Artemis Interface. This provided the researchers with significant relationships between the scaffolding features represented in the software and student motivation and conceptual understanding of photosynthesis. There were a total of three significant correlations in comparing the scaffolding use by hits (clicked on) with the dependent variables and only one significant correlation when comparing the scaffold use in time. The first significant correlation ( r = .499, p < .05) was between the saving/viewing features hits and the students' task value. This correlation supports the assumption that there is a positive relationship between the student use of the saving/viewing features and the students' perception of how interesting, how important, and how useful the task is. The second significant correlation ( r = 0.553, p < 0.01) was between the searching features hits and the students' self-efficacy for learning and performance. This correlation supports the assumption that there is a positive relationship between the student use of the searching features and the students' perception of their ability to accomplish a task as well as their confidence in their skills to perform that task. The third significant correlation ( r = 0.519, p < 0.05) was between the collaborative features hits and the students' essay performance scores. This correlation supports the assumption that there is a positive relationship between the student use of the collaborative features and the students' ability to perform high cognitive tasks. Finally, the last significant correlation ( r = 0.576, p < 0.01) was between the maintenance features time and the qualitative analysis of the concept maps. This correlation supports the assumption that there is a positive relationship between the student use of the maintenance features and student conceptual understanding of photosynthesis.

Structuring software anthropometric variables on CD Rom as a facilitator of the process of design of work situations.

PubMed

Zanuncio, Sharinna Venturim; Mafra, Simone Caldas Tavares; Antônio, Carlos Emílio Barbosa; Lisboa Filho, Jugurta; Guimarães, Elza Maria Vidigal; da Silva, Vania Eugênia; de Souza, Amaury Paulo; Minette, Luciano José

2012-01-01

The environment where everyday activities are developed, these should be appropriate and the individual who will execute them, for greater efficiency of their work and even if you feel safe, comfortable and satisfied when interacting with that space, expending less energy to this interaction. Given this context, this study aims to structure a software with the results obtained in the field, from anthropometric measure to subsidize the furniture industry in manufacturing of furniture, definition work situations, considering the different anthropometric measurements made between 2001 and 2010, using data from this sample of adults aged 18 to 65 years old and children between 6 and 11 years old. It was convenient to make the software with a site, only instead of staying on the Web has been recorded on CD Rom. Tests with the prototype allow navigation through the structure of the software. The data needed to implement the remaining modules were also raised. Issues related to system layout and usability of the interface also were not considered, because it is an initial prototype.

[Features of adaptive responses in right-handers and left-handers, and their relationship to the functional activity of the brain].

PubMed

Barkar, A A; Markina, L D

2014-01-01

In the article there is considered the relationship between adaptation state of the organism and features of bioelectric activity of the brain in right-handers and left-handers. Practically healthy persons of both genders, 23-45 years of age, with the chronic stress disorder were examined. Adaptation status was evaluated with a computer software "Anti-stress", features of bioelectric brain activity were detected by means of spectral and coherent EEG analysis, also the character of motor and sensory asymmetries was determined. The obtained data showed that the response of the organism to excitators of varying strength is a system one and manifested at different levels; adaptation status and bioelectrical activity in right-handers and left-handers have features.

ENCOMPASS: A SAGA based environment for the compositon of programs and specifications, appendix A

NASA Technical Reports Server (NTRS)

Terwilliger, Robert B.; Campbell, Roy H.

1985-01-01

ENCOMPASS is an example integrated software engineering environment being constructed by the SAGA project. ENCOMPASS supports the specification, design, construction and maintenance of efficient, validated, and verified programs in a modular programming language. The life cycle paradigm, schema of software configurations, and hierarchical library structure used by ENCOMPASS is presented. In ENCOMPASS, the software life cycle is viewed as a sequence of developments, each of which reuses components from the previous ones. Each development proceeds through the phases planning, requirements definition, validation, design, implementation, and system integration. The components in a software system are modeled as entities which have relationships between them. An entity may have different versions and different views of the same project are allowed. The simple entities supported by ENCOMPASS may be combined into modules which may be collected into projects. ENCOMPASS supports multiple programmers and projects using a hierarchical library system containing a workspace for each programmer; a project library for each project, and a global library common to all projects.

Using Theoretical Descriptions in Structure Activity Relations. 3. Electronic Descriptors

DTIC Science & Technology

1988-08-01

Activity Relationships (QSAR) have been used successfully in the past to develop predictive equations for several biological and physical properties...Linear Free Energy Relationships (,FF.3) and is based on work by Hammet in which he derived electronic descriptors for the dissociation of substituted...structure of a compound and its activity in a system. Several different structural descriptors have been used in QSAR equations . These range from

NASA Tech Briefs, July 2004

NASA Technical Reports Server (NTRS)

2004-01-01

Topics: Optoelectronic Sensor System for Guidance in Docking; Hybrid Piezoelectric/Fiber-Optic Sensor Sheets; Multisensor Arrays for Greater Reliability and Accuracy; Integrated-Optic Oxygen Sensors; Ka-Band Autonomous Formation Flying Sensor; CMOS VLSI Active-Pixel Sensor for Tracking; Lightweight, Self-Deploying Foam Antenna Structures; Electrically Small Microstrip Quarter-Wave Monopole Antennas; A 2-to-28-MHz Phase-Locked Loop; Portable Electromyograph; Open-Source Software for Modeling of Nanoelectronic Devices; Software for Generating Strip Maps from SAR Data; Calibration Software for use with Jurassicprok; Software for Probabilistic Risk Reduction; Software Processes SAR Motion-Measurement Data; Improved Method of Purifying Carbon Nanotubes; Patterned Growth of Carbon Nanotubes or Nanofibers; Lightweight, Rack-Mountable Composite Cold Plate/Shelves; SiC-Based Miniature High-Temperature Cantilever Anemometer; Inlet Housing for a Partial-Admission Turbine; Lightweight Thermoformed Structural Components and Optics; Growing High-Quality InAs Quantum Dots for Infrared Lasers; Selected Papers on Protoplanetary Disks; Module for Oxygenating Water without Generating Bubbles; Coastal Research Imaging Spectrometer; Rapid Switching and Modulation by use of Coupled VCSELs; Laser-Induced-Fluorescence Photogrammetry and Videogrammetry; Laboratory Apparatus Generates Dual-Species Cold Atomic Beam; Laser Ablation of Materials for Propulsion of Spacecraft; Small Active Radiation Monitor; Hybrid Image-Plane/Stereo Manipulation; Partitioning a Gridded Rectangle into Smaller Rectangles; Digital Radar-Signal Processors Implemented in FPGAs; Part 1 of a Computational Study of a Drop-Laden Mixing Layer; and Some Improvements in Signal-Conditioning Circuits.

Parametric Modelling of As-Built Beam Framed Structure in Bim Environment

NASA Astrophysics Data System (ADS)

Yang, X.; Koehl, M.; Grussenmeyer, P.

2017-02-01

A complete documentation and conservation of a historic timber roof requires the integration of geometry modelling, attributional and dynamic information management and results of structural analysis. Recently developed as-built Building Information Modelling (BIM) technique has the potential to provide a uniform platform, which provides possibility to integrate the traditional geometry modelling, parametric elements management and structural analysis together. The main objective of the project presented in this paper is to develop a parametric modelling tool for a timber roof structure whose elements are leaning and crossing beam frame. Since Autodesk Revit, as the typical BIM software, provides the platform for parametric modelling and information management, an API plugin, able to automatically create the parametric beam elements and link them together with strict relationship, was developed. The plugin under development is introduced in the paper, which can obtain the parametric beam model via Autodesk Revit API from total station points and terrestrial laser scanning data. The results show the potential of automatizing the parametric modelling by interactive API development in BIM environment. It also integrates the separate data processing and different platforms into the uniform Revit software.

MOLECULAR INTERACTION POTENTIALS FOR THE DEVELOPMENT OF STRUCTURE-ACTIVITY RELATIONSHIPS

EPA Science Inventory

Abstract
One reasonable approach to the analysis of the relationships between molecular structure and toxic activity is through the investigation of the forces and intermolecular interactions responsible for chemical toxicity. The interaction between the xenobiotic and the bio...

ESTIMATION OF CHEMICAL SPECIFIC PARAMETERS WITHIN PHYSIOLOGICALLY BASED PHARMACOKINETIC/PHARMACODYNAMIC MODELS

EPA Science Inventory

While relationships between chemical structure and observed properties or activities (QSAR - quantitative structure activity relationship) can be used to predict the behavior of unknown chemicals, this method is semiempirical in nature relying on high quality experimental data to...

A Linear Empirical Model of Self-Regulation on Flourishing, Health, Procrastination, and Achievement, Among University Students

PubMed Central

Garzón-Umerenkova, Angélica; de la Fuente, Jesús; Amate, Jorge; Paoloni, Paola V.; Fadda, Salvatore; Pérez, Javier Fiz

2018-01-01

This research aimed to analyze the linear bivariate correlation and structural relations between self-regulation -as a central construct-, with flow, health, procrastination and academic performance, in an academic context. A total of 363 college students took part, 101 men (27.8%) and 262 women (72.2%). Participants had an average age of 22 years and were between the first and fifth year of studies. They were from five different programs and two universities in Bogotá city (Colombia). A validated ad hoc questionnaire of physical and psychological health was applied along with a battery of tests to measure self-regulation, procrastination, and flourishing. To establish an association relationship, Pearson bivariate correlations were performed using SPSS software (v. 22.0), and structural relationship predictive analysis was performed using an SEM on AMOS software (v. 22.0). Regarding this linear association, it was established that (1) self-regulation has a significant positive association on flourishing and overall health, and a negative effect on procrastination. Regarding the structural relation, it confirmed that (2) self-regulation is a direct and positive predictor of flourishing and health; (3) self-regulation predicts procrastination directly and negatively, and academic performance indirectly and positively; and (4) age and gender have a prediction effect on the analyzed variables. Implications, limitations and future research scope are discussed. PMID:29706922

A Linear Empirical Model of Self-Regulation on Flourishing, Health, Procrastination, and Achievement, Among University Students.

PubMed

Garzón-Umerenkova, Angélica; de la Fuente, Jesús; Amate, Jorge; Paoloni, Paola V; Fadda, Salvatore; Pérez, Javier Fiz

2018-01-01

This research aimed to analyze the linear bivariate correlation and structural relations between self-regulation -as a central construct-, with flow, health, procrastination and academic performance, in an academic context. A total of 363 college students took part, 101 men (27.8%) and 262 women (72.2%). Participants had an average age of 22 years and were between the first and fifth year of studies. They were from five different programs and two universities in Bogotá city (Colombia). A validated ad hoc questionnaire of physical and psychological health was applied along with a battery of tests to measure self-regulation, procrastination, and flourishing. To establish an association relationship, Pearson bivariate correlations were performed using SPSS software (v. 22.0), and structural relationship predictive analysis was performed using an SEM on AMOS software (v. 22.0). Regarding this linear association, it was established that (1) self-regulation has a significant positive association on flourishing and overall health, and a negative effect on procrastination. Regarding the structural relation, it confirmed that (2) self-regulation is a direct and positive predictor of flourishing and health; (3) self-regulation predicts procrastination directly and negatively, and academic performance indirectly and positively; and (4) age and gender have a prediction effect on the analyzed variables. Implications, limitations and future research scope are discussed.

AdaNET research plan

NASA Technical Reports Server (NTRS)

Mcbride, John G.

1990-01-01

The mission of the AdaNET research effort is to determine how to increase the availability of reusable Ada components and associated software engineering technology to both private and Federal sectors. The effort is structured to define the requirements for transfer of Federally developed software technology, study feasible approaches to meeting the requirements, and to gain experience in applying various technologies and practices. The overall approach to the development of the AdaNET System Specification is presented. A work breakdown structure is presented with each research activity described in detail. The deliverables for each work area are summarized. The overall organization and responsibilities for each research area are described. The schedule and necessary resources are presented for each research activity. The estimated cost is summarized for each activity. The project plan is fully described in the Super Project Expert data file contained on the floppy disk attached to the back cover of this plan.

Structure-activity modelling of essential oils, their components, and key molecular parameters and descriptors.

PubMed

Owen, Lucy; Laird, Katie; Wilson, Philippe B

2018-04-01

Many essential oil components are known to possess broad spectrum antimicrobial activity, including against antibiotic resistant bacteria. These compounds may be a useful source of new and novel antimicrobials. However, there is limited research on the structure-activity relationship (SAR) of essential oil compounds, which is important for target identification and lead optimization. This study aimed to elucidate SARs of essential oil components from experimental and literature sources. Minimum Inhibitory Concentrations (MICs) of essential oil components were determined against Escherichia coli and Staphylococcus aureus using a microdilution method and then compared to those in published in literature. Of 12 essential oil components tested, carvacrol and cuminaldehyde were most potent with MICs of 1.98 and 2.10 mM, respectively. The activity of 21 compounds obtained from the literature, MICs ranged from 0.004 mM for limonene to 36.18 mM for α-terpineol. A 3D qualitative SAR model was generated from MICs using FORGE software by consideration of electrostatic and steric parameters. An r 2 value of 0.807 for training and cross-validation sets was achieved with the model developed. Ligand efficiency was found to correlate well to the observed activity (r 2  = 0.792), while strongly negative electrostatic regions were present in potent molecules. These descriptors may be useful for target identification of essential oils or their major components in antimicrobial/drug development. Copyright © 2017 Elsevier Ltd. All rights reserved.

Do the Critical Success Factors from Learning Analytics Predict Student Outcomes?

ERIC Educational Resources Information Center

Strang, Kenneth David

2016-01-01

This article starts with a detailed literature review of recent studies that focused on using learning analytics software or learning management system data to determine the nature of any relationships between online student activity and their academic outcomes within university-level business courses. The article then describes how data was…

Building Phylogenetic Trees from DNA Sequence Data: Investigating Polar Bear and Giant Panda Ancestry.

ERIC Educational Resources Information Center

Maier, Caroline Alexandra

2001-01-01

Presents an activity in which students seek answers to questions about evolutionary relationships by using genetic databases and bioinformatics software. Students build genetic distance matrices and phylogenetic trees based on molecular sequence data using web-based resources. Provides a flowchart of steps involved in accessing, retrieving, and…

CSM Testbed Development and Large-Scale Structural Applications

NASA Technical Reports Server (NTRS)

Knight, Norman F., Jr.; Gillian, R. E.; Mccleary, Susan L.; Lotts, C. G.; Poole, E. L.; Overman, A. L.; Macy, S. C.

1989-01-01

A research activity called Computational Structural Mechanics (CSM) conducted at the NASA Langley Research Center is described. This activity is developing advanced structural analysis and computational methods that exploit high-performance computers. Methods are developed in the framework of the CSM Testbed software system and applied to representative complex structural analysis problems from the aerospace industry. An overview of the CSM Testbed methods development environment is presented and some new numerical methods developed on a CRAY-2 are described. Selected application studies performed on the NAS CRAY-2 are also summarized.

Prediction of Environmental Impact of High-Energy Materials with Atomistic Computer Simulations

DTIC Science & Technology

2010-11-01

from a training set of compounds. Other methods include Quantitative Struc- ture-Activity Relationship ( QSAR ) and Quantitative Structure-Property...26 28 the development of QSPR/ QSAR models, in contrast to boiling points and critical parameters derived from empirical correlations, to improve...Quadratic Configuration Interaction Singles Doubles QSAR Quantitative Structure-Activity Relationship QSPR Quantitative Structure-Property

Quantitative Structure--Activity Relationship Modeling of Rat Acute Toxicity by Oral Exposure

EPA Science Inventory

Background: Few Quantitative Structure-Activity Relationship (QSAR) studies have successfully modeled large, diverse rodent toxicity endpoints. Objective: In this study, a combinatorial QSAR approach has been employed for the creation of robust and predictive models of acute toxi...

STRUCTURE-ACTIVITY RELATIONSHIPS (SARS) AMONG MUTAGENS AND CARCINOGENS: A REVIEW

EPA Science Inventory

The review is an introduction to methods for evaluating structure-activity relationships (SARs), and, in particular, to those methods that have been applied to study mutagenicity and carcinogenicity. A brief history and some background material on the earliest attempts to correla...

QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIPS FOR CHEMICAL REDUCTIONS OF ORGANIC CONTAMINANTS

EPA Science Inventory

Sufficient kinetic data on abiotic reduction reactions involving organic contaminants are now available that quantitative structure-activity relationships (QSARs) for these reactions can be developed. Over 50 QSARs have been reported, most in just the last few years, and they ar...

Study of relationship between the organizational structure and market orientation from the viewpoint of nurse managers.

PubMed

Bahadori, Mohammadkarim; Yaghoubi, Maryam; Javadi, Marzieh; Rahimi, Zahreh Agha

2015-01-01

Considering globalization of health care and quality improvement trend to respond to competition and customer orientation, attention to organizational structure and its relationship with market orientation is essential. Therefore, this study reviews the relationship between organizational structure and market orientation in selected hospitals of Isfahan (Iran). This study was a descriptive survey. The study population comprised nurse managers from selected hospitals (n = 80). Data collection tools were two questionnaires (market orientation questionnaire and organizational structure) that the validity and reliability were confirmed (r = 0.83 for market orientation questionnaire and r = 0.87 for organizational structure). SPSS (Ver. 16) software was used for the analyses. The mean score of organizational structure was 65.4 (11.2) and total mean of market orientation was 51.14 (17.6). All aspects of the organizational structure (Organization Centralization, Formalization in Organization, and Organization Complication) and market orientation (responding to competition, accountability, customer satisfaction, intelligent organization)-except by responding to clients with Formalization in Organization-as well as all aspects of the Systemic attitude (the system of internal coordination and communication systems_ and market orientation (responding to competition, accountability, customer satisfaction, intelligent organization), there was a meaningful relationship (P < 0.05). Market orientation and its dimensions have a significant relationship with organizational structure and can lead managers' view to the analysis and recognizing elements of success and achievement to goals. With increasing competition in markets, globalization of health services, and presence in international markets and more attention to patients' satisfaction, hospitals need to understand and use of market orientation in order to promote quality and services in the health care system.

Study of relationship between the organizational structure and market orientation from the viewpoint of nurse managers

PubMed Central

Bahadori, Mohammadkarim; Yaghoubi, Maryam; Javadi, Marzieh; Rahimi, Zahreh Agha

2015-01-01

Background: Considering globalization of health care and quality improvement trend to respond to competition and customer orientation, attention to organizational structure and its relationship with market orientation is essential. Therefore, this study reviews the relationship between organizational structure and market orientation in selected hospitals of Isfahan (Iran). Materials and Methods: This study was a descriptive survey. The study population comprised nurse managers from selected hospitals (n = 80). Data collection tools were two questionnaires (market orientation questionnaire and organizational structure) that the validity and reliability were confirmed (r = 0.83 for market orientation questionnaire and r = 0.87 for organizational structure). SPSS (Ver. 16) software was used for the analyses. Results: The mean score of organizational structure was 65.4 (11.2) and total mean of market orientation was 51.14 (17.6). All aspects of the organizational structure (Organization Centralization, Formalization in Organization, and Organization Complication) and market orientation (responding to competition, accountability, customer satisfaction, intelligent organization)—except by responding to clients with Formalization in Organization—as well as all aspects of the Systemic attitude (the system of internal coordination and communication systems_ and market orientation (responding to competition, accountability, customer satisfaction, intelligent organization), there was a meaningful relationship (P < 0.05). Conclusion: Market orientation and its dimensions have a significant relationship with organizational structure and can lead managers’ view to the analysis and recognizing elements of success and achievement to goals. With increasing competition in markets, globalization of health services, and presence in international markets and more attention to patients’ satisfaction, hospitals need to understand and use of market orientation in order to promote quality and services in the health care system. PMID:25861660

Inequalities in Open Source Software Development: Analysis of Contributor's Commits in Apache Software Foundation Projects.

PubMed

Chełkowski, Tadeusz; Gloor, Peter; Jemielniak, Dariusz

2016-01-01

While researchers are becoming increasingly interested in studying OSS phenomenon, there is still a small number of studies analyzing larger samples of projects investigating the structure of activities among OSS developers. The significant amount of information that has been gathered in the publicly available open-source software repositories and mailing-list archives offers an opportunity to analyze projects structures and participant involvement. In this article, using on commits data from 263 Apache projects repositories (nearly all), we show that although OSS development is often described as collaborative, but it in fact predominantly relies on radically solitary input and individual, non-collaborative contributions. We also show, in the first published study of this magnitude, that the engagement of contributors is based on a power-law distribution.

Inequalities in Open Source Software Development: Analysis of Contributor’s Commits in Apache Software Foundation Projects

PubMed Central

2016-01-01

While researchers are becoming increasingly interested in studying OSS phenomenon, there is still a small number of studies analyzing larger samples of projects investigating the structure of activities among OSS developers. The significant amount of information that has been gathered in the publicly available open-source software repositories and mailing-list archives offers an opportunity to analyze projects structures and participant involvement. In this article, using on commits data from 263 Apache projects repositories (nearly all), we show that although OSS development is often described as collaborative, but it in fact predominantly relies on radically solitary input and individual, non-collaborative contributions. We also show, in the first published study of this magnitude, that the engagement of contributors is based on a power-law distribution. PMID:27096157

The software architecture to control the Cherenkov Telescope Array

NASA Astrophysics Data System (ADS)

Oya, I.; Füßling, M.; Antonino, P. O.; Conforti, V.; Hagge, L.; Melkumyan, D.; Morgenstern, A.; Tosti, G.; Schwanke, U.; Schwarz, J.; Wegner, P.; Colomé, J.; Lyard, E.

2016-07-01

The Cherenkov Telescope Array (CTA) project is an initiative to build two large arrays of Cherenkov gamma- ray telescopes. CTA will be deployed as two installations, one in the northern and the other in the southern hemisphere, containing dozens of telescopes of different sizes. CTA is a big step forward in the field of ground- based gamma-ray astronomy, not only because of the expected scientific return, but also due to the order-of- magnitude larger scale of the instrument to be controlled. The performance requirements associated with such a large and distributed astronomical installation require a thoughtful analysis to determine the best software solutions. The array control and data acquisition (ACTL) work-package within the CTA initiative will deliver the software to control and acquire the data from the CTA instrumentation. In this contribution we present the current status of the formal ACTL system decomposition into software building blocks and the relationships among them. The system is modelled via the Systems Modelling Language (SysML) formalism. To cope with the complexity of the system, this architecture model is sub-divided into different perspectives. The relationships with the stakeholders and external systems are used to create the first perspective, the context of the ACTL software system. Use cases are employed to describe the interaction of those external elements with the ACTL system and are traced to a hierarchy of functionalities (abstract system functions) describing the internal structure of the ACTL system. These functions are then traced to fully specified logical elements (software components), the deployment of which as technical elements, is also described. This modelling approach allows us to decompose the ACTL software in elements to be created and the ow of information within the system, providing us with a clear way to identify sub-system interdependencies. This architectural approach allows us to build the ACTL system model and trace requirements to deliverables (source code, documentation, etc.), and permits the implementation of a flexible use-case driven software development approach thanks to the traceability from use cases to the logical software elements. The Alma Common Software (ACS) container/component framework, used for the control of the Atacama Large Millimeter/submillimeter Array (ALMA) is the basis for the ACTL software and as such it is considered as an integral part of the software architecture.

Relationship mapping

NASA Astrophysics Data System (ADS)

Benachenhou, D.

2009-04-01

Information-technology departments in large enterprises spend 40% of budget on information integration-combining information from different data sources into a coherent form. IDC, a market-intelligence firm, estimates that the market for data integration and access software (which includes the key enabling technology for information integration) was about 2.5 billion in 2007, and is expected to grow to 3.8 billion in 2012. This is only the cost estimate for structured or traditional database information integration. Just imagine the market for transforming text into structured information and subsequent fusion with traditional databases.

Participant experiences in a smartphone-based health coaching intervention for type 2 diabetes: A qualitative inquiry.

PubMed

Pludwinski, Sarah; Ahmad, Farah; Wayne, Noah; Ritvo, Paul

2016-04-01

We investigated the experience of individuals diagnosed with type 2 diabetes mellitus (T2DM) who participated in an intervention in which the key elements were the provision of a smartphone and self-monitoring software. The interviews focused on use of a smartphone and the effects on motivation for health behavior change. This was a qualitative evaluation of participants in a larger T2DM self-management randomized controlled trial (RCT) conducted at the Black Creek Community Health Centre (BCCHC) in Toronto, Canada (ClinicalTrials.gov Identifier: NCT02036892). The study is based on semi-structured interviews (n = 11) that were audio taped and analyzed with a thematic analytic approach. The RCT compared the effectiveness of six months of smartphone-based self-monitoring and health coaching with a control group who received health coaching without internet or smartphone-based assistance. Qualitative data analyses resulted in derivation of four major themes that describe participant experience: (a) 'smartphone and software', describes smartphone use in relation to health behavior change; (b) 'health coach' describes how client/health coach relationships were assisted by smartphone use; (c) 'overall experience' describes perceptions of the overall intervention; and (d) 'frustrations in managing chronic conditions' describes difficulties with the complexities of T2DM management from a patient perspective. Findings suggest that interventions with T2DM assisted by smartphone software and health coaches actively engage individuals in improved hemoglobin A1c (HbA1c) control. © The Author(s) 2015.

Software design for automated assembly of truss structures

NASA Technical Reports Server (NTRS)

Herstrom, Catherine L.; Grantham, Carolyn; Allen, Cheryl L.; Doggett, William R.; Will, Ralph W.

1992-01-01

Concern over the limited intravehicular activity time has increased the interest in performing in-space assembly and construction operations with automated robotic systems. A technique being considered at LaRC is a supervised-autonomy approach, which can be monitored by an Earth-based supervisor that intervenes only when the automated system encounters a problem. A test-bed to support evaluation of the hardware and software requirements for supervised-autonomy assembly methods was developed. This report describes the design of the software system necessary to support the assembly process. The software is hierarchical and supports both automated assembly operations and supervisor error-recovery procedures, including the capability to pause and reverse any operation. The software design serves as a model for the development of software for more sophisticated automated systems and as a test-bed for evaluation of new concepts and hardware components.

Structural Relationships between Social Activities and Longitudinal Trajectories of Depression among Older Adults

ERIC Educational Resources Information Center

Hong, Song-Iee; Hasche, Leslie; Bowland, Sharon

2009-01-01

Purpose: This study examines the structural relationships between social activities and trajectories of late-life depression. Design and Methods: Latent class analysis was used with a nationally representative sample of older adults (N = 5,294) from the Longitudinal Study on Aging II to classify patterns of social activities. A latent growth curve…

Calyx{trademark} EA implementation at AECB

DOE Office of Scientific and Technical Information (OSTI.GOV)

NONE

1997-12-31

This report describes a project to examine the applicability of a knowledge-based decision support software for environmental assessment (Calyx) to assist the Atomic Energy Control Board in environmental screenings, assessment, management, and database searches. The report begins with background on the Calyx software and then reviews activities with regard to modification of the Calyx knowledge base for application to the nuclear sector. This is followed by lists of standard activities handled by the software and activities specific to the Board; the hierarchy of environmental components developed for the Board; details of impact rules that describe the conditions under which environmentalmore » impacts will occur (the bulk of the report); information on mitigation and monitoring rules and on instance data; and considerations for future work on implementing Calyx at the Board. Appendices include an introduction to expert systems and an overview of the Calyx knowledge base structure.« less

Ketamine-Induced Oscillations in the Motor Circuit of the Rat Basal Ganglia

PubMed Central

Alegre, Manuel; Pérez-Alcázar, Marta; Iriarte, Jorge; Artieda, Julio

2011-01-01

Oscillatory activity can be widely recorded in the cortex and basal ganglia. This activity may play a role not only in the physiology of movement, perception and cognition, but also in the pathophysiology of psychiatric and neurological diseases like schizophrenia or Parkinson's disease. Ketamine administration has been shown to cause an increase in gamma activity in cortical and subcortical structures, and an increase in 150 Hz oscillations in the nucleus accumbens in healthy rats, together with hyperlocomotion. We recorded local field potentials from motor cortex, caudate-putamen (CPU), substantia nigra pars reticulata (SNr) and subthalamic nucleus (STN) in 20 awake rats before and after the administration of ketamine at three different subanesthetic doses (10, 25 and 50 mg/Kg), and saline as control condition. Motor behavior was semiautomatically quantified by custom-made software specifically developed for this setting. Ketamine induced coherent oscillations in low gamma (50 Hz), high gamma (80 Hz) and high frequency (HFO, 150 Hz) bands, with different behavior in the four structures studied. While oscillatory activity at these three peaks was widespread across all structures, interactions showed a different pattern for each frequency band. Imaginary coherence at 150 Hz was maximum between motor cortex and the different basal ganglia nuclei, while low gamma coherence connected motor cortex with CPU and high gamma coherence was more constrained to the basal ganglia nuclei. Power at three bands correlated with the motor activity of the animal, but only coherence values in the HFO and high gamma range correlated with movement. Interactions in the low gamma band did not show a direct relationship to movement. These results suggest that the motor effects of ketamine administration may be primarily mediated by the induction of coherent widespread high-frequency activity in the motor circuit of the basal ganglia, together with a frequency-specific pattern of connectivity among the structures analyzed. PMID:21829443

Structural Equation Modeling: A Framework for Ocular and Other Medical Sciences Research

PubMed Central

Christ, Sharon L.; Lee, David J.; Lam, Byron L.; Diane, Zheng D.

2017-01-01

Structural equation modeling (SEM) is a modeling framework that encompasses many types of statistical models and can accommodate a variety of estimation and testing methods. SEM has been used primarily in social sciences but is increasingly used in epidemiology, public health, and the medical sciences. SEM provides many advantages for the analysis of survey and clinical data, including the ability to model latent constructs that may not be directly observable. Another major feature is simultaneous estimation of parameters in systems of equations that may include mediated relationships, correlated dependent variables, and in some instances feedback relationships. SEM allows for the specification of theoretically holistic models because multiple and varied relationships may be estimated together in the same model. SEM has recently expanded by adding generalized linear modeling capabilities that include the simultaneous estimation of parameters of different functional form for outcomes with different distributions in the same model. Therefore, mortality modeling and other relevant health outcomes may be evaluated. Random effects estimation using latent variables has been advanced in the SEM literature and software. In addition, SEM software has increased estimation options. Therefore, modern SEM is quite general and includes model types frequently used by health researchers, including generalized linear modeling, mixed effects linear modeling, and population average modeling. This article does not present any new information. It is meant as an introduction to SEM and its uses in ocular and other health research. PMID:24467557

Moderators, mediators, and bidirectional relationships in the International Classification of Functioning, Disability and Health (ICF) framework: An empirical investigation using a longitudinal design and Structural Equation Modeling (SEM).

PubMed

Rouquette, Alexandra; Badley, Elizabeth M; Falissard, Bruno; Dub, Timothée; Leplege, Alain; Coste, Joël

2015-06-01

The International Classification of Functioning, Disability and Health (ICF) published in 2001 describes the consequences of health conditions with three components of impairments in body structures or functions, activity limitations and participation restrictions. Two of the new features of the conceptual model were the possibility of feedback effects between each ICF component and the introduction of contextual factors conceptualized as moderators of the relationship between the components. The aim of this longitudinal study is to provide empirical evidence of these two kinds of effect. Structural equation modeling was used to analyze data from a French population-based cohort of 548 patients with knee osteoarthritis recruited between April 2007 and March 2009 and followed for three years. Indicators of the body structure and function, activity and participation components of the ICF were derived from self-administered standardized instruments. The measurement model revealed four separate factors for body structures impairments, body functions impairments, activity limitations and participation restrictions. The classic sequence from body impairments to participation restrictions through activity limitations was found at each assessment time. Longitudinal study of the ICF component relationships showed a feedback pathway indicating that the level of participation restrictions at baseline was predictive of activity limitations three years later. Finally, the moderating role of personal (age, sex, mental health, etc.) and environmental factors (family relationships, mobility device use, etc.) was investigated. Three contextual factors (sex, family relationships and walking stick use) were found to be moderators for the relationship between the body impairments and the activity limitations components. Mental health was found to be a mediating factor of the effect of activity limitations on participation restrictions. Copyright © 2015 Elsevier Ltd. All rights reserved.

Virtual to Reality: Teaching Mathematics and Aerospace Concepts to Undergraduates Using Unmanned Aerial Systems and Flight Simulation Software

ERIC Educational Resources Information Center

Aji, Chadia Affane; Khan, M. Javed

2015-01-01

Student engagement is an essential element for learning. Active learning has been consistently shown to increase student engagement and hence learning. Hands-on activities are one of the many active learning approaches. These activities vary from structured laboratory experiments on one end of the spectrum to virtual gaming environments and to for…

A Tool for Empirical Forecasting of Major Flares, Coronal Mass Ejections, and Solar Particle Events from a Proxy of Active-Region Free Magnetic Energy

NASA Technical Reports Server (NTRS)

Barghouty, A. F.; Falconer, D. A.; Adams, J. H., Jr.

2010-01-01

This presentation describes a new forecasting tool developed for and is currently being tested by NASA s Space Radiation Analysis Group (SRAG) at JSC, which is responsible for the monitoring and forecasting of radiation exposure levels of astronauts. The new software tool is designed for the empirical forecasting of M and X-class flares, coronal mass ejections, as well as solar energetic particle events. Its algorithm is based on an empirical relationship between the various types of events rates and a proxy of the active region s free magnetic energy, determined from a data set of approx.40,000 active-region magnetograms from approx.1,300 active regions observed by SOHO/MDI that have known histories of flare, coronal mass ejection, and solar energetic particle event production. The new tool automatically extracts each strong-field magnetic areas from an MDI full-disk magnetogram, identifies each as an NOAA active region, and measures a proxy of the active region s free magnetic energy from the extracted magnetogram. For each active region, the empirical relationship is then used to convert the free magnetic energy proxy into an expected event rate. The expected event rate in turn can be readily converted into the probability that the active region will produce such an event in a given forward time window. Descriptions of the datasets, algorithm, and software in addition to sample applications and a validation test are presented. Further development and transition of the new tool in anticipation of SDO/HMI is briefly discussed.

The importance of mRNA structure in determining the pathogenicity of synonymous and non-synonymous mutations in haemophilia

PubMed Central

Hamasaki-Katagiri, Nobuko; Lin, Brian C.; Simon, Jonathan; Hunt, Ryan C.; Schiller, Tal; Russek-Cohen, Estelle; Komar, Anton A.; Bar, Haim; Kimchi-Sarfaty, Chava

2016-01-01

Introduction Mutational analysis is commonly used to support the diagnosis and management of haemophilia. This has allowed for the generation of large mutation databases which provide unparalleled insight into genotype-phenotype relationships. Haemophilia is associated with inversions, deletions, insertions, nonsense and missense mutations. Both synonymous and non-synonymous mutations influence the base pairing of messenger RNA (mRNA), which can alter mRNA structure, cellular half-life and ribosome processivity/elongation. However, the role of mRNA structure in determining the pathogenicity of point mutations in haemophilia has not been evaluated. Aim To evaluate mRNA thermodynamic stability and associated RNA prediction software as a means to distinguish between neutral and disease-associated mutations in haemophilia. Methods Five mRNA structure prediction software programs were used to assess the thermodynamic stability of mRNA fragments carrying neutral vs. disease-associated and synonymous vs. non-synonymous point mutations in F8, F9 and a third X-linked gene, DMD (dystrophin). Results In F8 and DMD, disease-associated mutations tend to occur in more structurally stable mRNA regions, represented by lower MFE (minimum free energy) levels. In comparing multiple software packages for mRNA structure prediction, a 101–151 nucleotide fragment length appears to be a feasible range for structuring future studies. Conclusion mRNA thermodynamic stability is one predictive characteristic, which when combined with other RNA and protein features, may offer significant insight when screening sequencing data for novel disease-associated mutations. Our results also suggest potential utility in evaluating the mRNA thermodynamic stability profile of a gene when determining the viability of interchanging codons for biological and therapeutic applications. PMID:27933712

Infrared and Raman Spectroscopy: A Discovery-Based Activity for the General Chemistry Curriculum

ERIC Educational Resources Information Center

Borgsmiller, Karen L.; O'Connell, Dylan J.; Klauenberg, Kathryn M.; Wilson, Peter M.; Stromberg, Christopher J.

2012-01-01

A discovery-based method is described for incorporating the concepts of IR and Raman spectroscopy into the general chemistry curriculum. Students use three sets of springs to model the properties of single, double, and triple covalent bonds. Then, Gaussian 03W molecular modeling software is used to illustrate the relationship between bond…

Molecular Modeling on Berberine Derivatives toward BuChE: An Integrated Study with Quantitative Structure-Activity Relationships Models, Molecular Docking, and Molecular Dynamics Simulations.

PubMed

Fang, Jiansong; Pang, Xiaocong; Wu, Ping; Yan, Rong; Gao, Li; Li, Chao; Lian, Wenwen; Wang, Qi; Liu, Ai-lin; Du, Guan-hua

2016-05-01

A dataset of 67 berberine derivatives for the inhibition of butyrylcholinesterase (BuChE) was studied based on the combination of quantitative structure-activity relationships models, molecular docking, and molecular dynamics methods. First, a series of berberine derivatives were reported, and their inhibitory activities toward butyrylcholinesterase (BuChE) were evaluated. By 2D- quantitative structure-activity relationships studies, the best model built by partial least-square had a conventional correlation coefficient of the training set (R(2)) of 0.883, a cross-validation correlation coefficient (Qcv2) of 0.777, and a conventional correlation coefficient of the test set (Rpred2) of 0.775. The model was also confirmed by Y-randomization examination. In addition, the molecular docking and molecular dynamics simulation were performed to better elucidate the inhibitory mechanism of three typical berberine derivatives (berberine, C2, and C55) toward BuChE. The predicted binding free energy results were consistent with the experimental data and showed that the van der Waals energy term (ΔEvdw) difference played the most important role in differentiating the activity among the three inhibitors (berberine, C2, and C55). The developed quantitative structure-activity relationships models provide details on the fine relationship linking structure and activity and offer clues for structural modifications, and the molecular simulation helps to understand the inhibitory mechanism of the three typical inhibitors. In conclusion, the results of this study provide useful clues for new drug design and discovery of BuChE inhibitors from berberine derivatives. © 2015 John Wiley & Sons A/S.

Synthesis and Tuberculostatic Activity Evaluation of Novel Benzazoles with Alkyl, Cycloalkyl or Pyridine Moiety.

PubMed

Krause, Malwina; Foks, Henryk; Augustynowicz-Kopeć, Ewa; Napiórkowska, Agnieszka; Szczesio, Małgorzata; Gobis, Katarzyna

2018-04-23

Compounds possessing benzimidazole system exhibit significant antituberculous activity. In order to examine how structure modifications affect tuberculostatic activity, a series of benzazole derivatives were synthesized and screened for their antitubercular activity. The compounds 1 ⁻ 20 were obtained by the reaction between o -diamine, o -aminophenol, or o -aminothiophenol with carboxylic acids or thioamides. The newly synthesized compounds were characterized by IR, ¹H-NMR, 13 C-NMR spectra, and elemental analysis. Synthesized benzazoles were evaluated for their tuberculostatic activity toward Mycobacterium tuberculosis strains. Quantum chemical calculations were performed to study the molecular geometry and the electronic structure of benzimidazoles GK-151B, 4 , 6 , and benzoxazole 11 , using the Gaussian 03W software (Gaussian, Inc., Wallingford, CT, USA). Three-dimensional structure of benzimidazoles 1 ⁻ 3 , MC-9, and GK-151B was determined by ab initio calculation using Gamess-US software. The activity of the received benzimidazoles was moderate or good. All of the benzoxazoles and benzothiazoles demonstrated much lower activity. Benzoxazoles were less active by about 50 times, and benzothiazole by 100 times than the benzimidazole analogs. Quantum chemical calculations showed differences in the distribution of electrostatic potential in the benzazole system of benzimidazoles and benzoxazoles. Three-dimensional structure calculations revealed how the parity of the alkyl substituent at the C2 position impacts the activity. Benzimidazole system is essential for the antituberculosis activity that is associated with the presence of the imine nitrogen atom in N-1 position. Its replacement by an oxygen or sulfur atom results in a decrease of the activity. The parity of the alkyl substituent at the C-2 position also modifies the activity.

Applying AN Object-Oriented Database Model to a Scientific Database Problem: Managing Experimental Data at Cebaf.

NASA Astrophysics Data System (ADS)

Ehlmann, Bryon K.

Current scientific experiments are often characterized by massive amounts of very complex data and the need for complex data analysis software. Object-oriented database (OODB) systems have the potential of improving the description of the structure and semantics of this data and of integrating the analysis software with the data. This dissertation results from research to enhance OODB functionality and methodology to support scientific databases (SDBs) and, more specifically, to support a nuclear physics experiments database for the Continuous Electron Beam Accelerator Facility (CEBAF). This research to date has identified a number of problems related to the practical application of OODB technology to the conceptual design of the CEBAF experiments database and other SDBs: the lack of a generally accepted OODB design methodology, the lack of a standard OODB model, the lack of a clear conceptual level in existing OODB models, and the limited support in existing OODB systems for many common object relationships inherent in SDBs. To address these problems, the dissertation describes an Object-Relationship Diagram (ORD) and an Object-oriented Database Definition Language (ODDL) that provide tools that allow SDB design and development to proceed systematically and independently of existing OODB systems. These tools define multi-level, conceptual data models for SDB design, which incorporate a simple notation for describing common types of relationships that occur in SDBs. ODDL allows these relationships and other desirable SDB capabilities to be supported by an extended OODB system. A conceptual model of the CEBAF experiments database is presented in terms of ORDs and the ODDL to demonstrate their functionality and use and provide a foundation for future development of experimental nuclear physics software using an OODB approach.

Phyto-fungicides: Structure activity relationships of the thymol derivatives against Rhizoctonia solani

USDA-ARS?s Scientific Manuscript database

Thymol, the key component of thyme oil and its derivatives were evaluated for their structure activity relationship as fungicide against Rhizoctonia solani. Since plant based chemicals are considered as “Generally Recognized as Safe” (GRAS) chemicals, there is a great potential to use phytochemicals...

ESTIMATION OF MICROBIAL REDUCTIVE TRANSFORMATION RATES FOR CHLORINATED BENZENES AND PHENOLS USING A QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP APPROACH

EPA Science Inventory

A set of literature data was used to derive several quantitative structure-activity relationships (QSARs) to predict the rate constants for the microbial reductive dehalogenation of chlorinated aromatics. Dechlorination rate constants for 25 chloroaromatics were corrected for th...

Toxicity challenges in environmental chemicals: Prediction of human plasma protein binding through quantitative structure-activity relationship (QSAR) models

EPA Science Inventory

The present study explores the merit of utilizing available pharmaceutical data to construct a quantitative structure-activity relationship (QSAR) for prediction of the fraction of a chemical unbound to plasma protein (Fub) in environmentally relevant compounds. Independent model...

Substance Abuse Treatment Stage and Personal Networks of Women in Substance Abuse Treatment

PubMed Central

Tracy, Elizabeth M.; Kim, HyunSoo; Brown, Suzanne; Min, Meeyoung O.; Jun, Min Kyoung; McCarty, Christopher

2012-01-01

This study examines the relationship among 4 treatment stages (i.e., engagement, persuasion, active treatment, relapse prevention) and the composition, social support, and structural characteristics of personal networks. The study sample includes 242 women diagnosed with substance dependence who were interviewed within their first month of intensive outpatient treatment. Using EgoNet software, the women reported on their 25 alter personal networks and the characteristics of each alter. With one exception, few differences were found in the network compositions at different stages of substance abuse treatment. The exception was the network composition of women in the active treatment stage, which included more network members from treatment programs or 12-Step meetings. Although neither the type nor amount of social support differed across treatment stages, reciprocity differed between women in active treatment and those in the engagement stage. Networks of women in active treatment were less connected, as indicated by a higher number of components, whereas networks of women in the persuasion stage had a higher degree of centralization, as indicated by networks dominated by people with the most ties. Overall, we find social network structural variables to relate to the stage of treatment, whereas network composition, type of social support, and sociodemographic variables (with a few exceptions) do not relate to treatment stage. Results suggest that social context, particularly how social contacts are arranged around clients, should be incorporated into treatment programs, regardless of demographic background. PMID:22639705

Automating the parallel processing of fluid and structural dynamics calculations

NASA Technical Reports Server (NTRS)

Arpasi, Dale J.; Cole, Gary L.

1987-01-01

The NASA Lewis Research Center is actively involved in the development of expert system technology to assist users in applying parallel processing to computational fluid and structural dynamic analysis. The goal of this effort is to eliminate the necessity for the physical scientist to become a computer scientist in order to effectively use the computer as a research tool. Programming and operating software utilities have previously been developed to solve systems of ordinary nonlinear differential equations on parallel scalar processors. Current efforts are aimed at extending these capabilities to systems of partial differential equations, that describe the complex behavior of fluids and structures within aerospace propulsion systems. This paper presents some important considerations in the redesign, in particular, the need for algorithms and software utilities that can automatically identify data flow patterns in the application program and partition and allocate calculations to the parallel processors. A library-oriented multiprocessing concept for integrating the hardware and software functions is described.

Assessing Requirements Quality through Requirements Coverage

NASA Technical Reports Server (NTRS)

Rajan, Ajitha; Heimdahl, Mats; Woodham, Kurt

2008-01-01

In model-based development, the development effort is centered around a formal description of the proposed software system the model. This model is derived from some high-level requirements describing the expected behavior of the software. For validation and verification purposes, this model can then be subjected to various types of analysis, for example, completeness and consistency analysis [6], model checking [3], theorem proving [1], and test-case generation [4, 7]. This development paradigm is making rapid inroads in certain industries, e.g., automotive, avionics, space applications, and medical technology. This shift towards model-based development naturally leads to changes in the verification and validation (V&V) process. The model validation problem determining that the model accurately captures the customer's high-level requirements has received little attention and the sufficiency of the validation activities has been largely determined through ad-hoc methods. Since the model serves as the central artifact, its correctness with respect to the users needs is absolutely crucial. In our investigation, we attempt to answer the following two questions with respect to validation (1) Are the requirements sufficiently defined for the system? and (2) How well does the model implement the behaviors specified by the requirements? The second question can be addressed using formal verification. Nevertheless, the size and complexity of many industrial systems make formal verification infeasible even if we have a formal model and formalized requirements. Thus, presently, there is no objective way of answering these two questions. To this end, we propose an approach based on testing that, when given a set of formal requirements, explores the relationship between requirements-based structural test-adequacy coverage and model-based structural test-adequacy coverage. The proposed technique uses requirements coverage metrics defined in [9] on formal high-level software requirements and existing model coverage metrics such as the Modified Condition and Decision Coverage (MC/DC) used when testing highly critical software in the avionics industry [8]. Our work is related to Chockler et al. [2], but we base our work on traditional testing techniques as opposed to verification techniques.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Prof. P. Somasundaran

The aim of the project is to develop and evaluate efficient novel surfactant mixtures for enhanced oil recovery. Preliminary ultra-filtration tests suggest that two kinds of micelles may exist in binary surfactant mixtures at different concentrations. Due to the important role played in interfacial processes by micelles as determined by their structures, focus of the current work is on the delineation of the relationship between such aggregate structures and chemical compositions of the surfactants. A novel analytical centrifuge application is explored to generate information on structures of different surfactants aggregates. In this report, optical systems, typical output of the analyticalmore » ultracentrifuge results and four basic experiments are discussed. Initial sedimentation velocity investigations were conducted using nonyl phenol ethoxylated decyl ether (NP-10) to choose the best analytical protocol, calculate the partial specific volume and obtain information on sedimentation coefficient, aggregation mass of micelles. The partial specific volume was calculated to be 0.920. Four softwares: Optima{trademark} XL-A/XL-I data analysis software, DCDT+, Svedberg and SEDFIT, were compared for the analysis of sedimentation velocity experimental data. The sedimentation coefficient and aggregation number of NP-10 micelles obtained using the first three softwares at 25 C are 209, 127, and 111, respectively. The last one is closest to the result from Light Scattering. The reason for the differences in numbers obtained using the three softwares is discussed. Based on these tests, Svedberg and SEDFIT analysis are chosen for further studies. This approach using the analytical ultracentrifugation offers an unprecedented opportunity now to obtain important information on mixed micelles and their role in interfacial processes.« less

Adult-Supplied Structure and Children's Activity Levels.

ERIC Educational Resources Information Center

Carpenter, C. J.; And Others

This study investigated the relationship between preschool children's participation in play activities structured by adults and the level of motor activity children exhibited while in those activities, to test the hypothesis that children's motor activity levels vary according to the level of structure imposed on activities by adults. Subjects…

Discovery and structure-activity relationships of a series of pyroglutamic acid amide antagonists of the P2X7 receptor.

PubMed

Abdi, Muna H; Beswick, Paul J; Billinton, Andy; Chambers, Laura J; Charlton, Andrew; Collins, Sue D; Collis, Katharine L; Dean, David K; Fonfria, Elena; Gleave, Robert J; Lejeune, Clarisse L; Livermore, David G; Medhurst, Stephen J; Michel, Anton D; Moses, Andrew P; Page, Lee; Patel, Sadhana; Roman, Shilina A; Senger, Stefan; Slingsby, Brian; Steadman, Jon G A; Stevens, Alexander J; Walter, Daryl S

2010-09-01

A computational lead-hopping exercise identified compound 4 as a structurally distinct P2X(7) receptor antagonist. Structure-activity relationships (SAR) of a series of pyroglutamic acid amide analogues of 4 were investigated and compound 31 was identified as a potent P2X(7) antagonist with excellent in vivo activity in animal models of pain, and a profile suitable for progression to clinical studies. Copyright 2010 Elsevier Ltd. All rights reserved.

Student computer attitudes, experience and perceptions about the use of two software applications in Building Engineering

NASA Astrophysics Data System (ADS)

Chiner, Esther; Garcia-Vera, Victoria E.

2017-11-01

The purpose of this study was to examine students' computer attitudes and experience, as well as students' perceptions about the use of two specific software applications (Google Drive Spreadsheets and Arquimedes) in the Building Engineering context. The relationships among these variables were also examined. Ninety-two students took part in this study. Results suggest that students hold favourable computer attitudes. Moreover, it was found a significant positive relationship among students' attitudes and their computer experience. Findings also show that students find Arquimedes software more useful and with higher output quality than Google Drive Spreadsheets, while the latter is perceived to be easier to use. Regarding the relationship among students' attitudes towards the use of computers and their perceptions about the use of both software applications, only a significant positive relationship in the case of Arquimedes was found. Findings are discussed in terms of its implications for practice and further research.

QSAR models to predict mutagenicity of acrylates, methacrylates and alpha,beta-unsaturated carbonyl compounds.

PubMed

Pérez-Garrido, Alfonso; Helguera, Aliuska Morales; Rodríguez, Francisco Girón; Cordeiro, M Natália D S

2010-05-01

The purpose of this study is to develop a quantitative structure-activity relationship (QSAR) model that can distinguish mutagenic from non-mutagenic species with alpha,beta-unsaturated carbonyl moiety using two endpoints for this activity - Ames test and mammalian cell gene mutation test - and also to gather information about the molecular features that most contribute to eliminate the mutagenic effects of these chemicals. Two data sets were used for modeling the two mutagenicity endpoints: (1) Ames test and (2) mammalian cells mutagenesis. The first one comprised 220 molecules, while the second one 48 substances, ranging from acrylates, methacrylates to alpha,beta-unsaturated carbonyl compounds. The QSAR models were developed by applying linear discriminant analysis (LDA) along with different sets of descriptors computed using the DRAGON software. For both endpoints, there was a concordance of 89% in the prediction and 97% confidentiality by combining the three models for the Ames test mutagenicity. We have also identified several structural alerts to assist the design of new monomers. These individual models and especially their combination are attractive from the point of view of molecular modeling and could be used for the prediction and design of new monomers that do not pose a human health risk. 2010 Academy of Dental Materials. Published by Elsevier Ltd. All rights reserved.

FoodChain-Lab: A Trace-Back and Trace-Forward Tool Developed and Applied during Food-Borne Disease Outbreak Investigations in Germany and Europe.

PubMed

Weiser, Armin A; Thöns, Christian; Filter, Matthias; Falenski, Alexander; Appel, Bernd; Käsbohrer, Annemarie

2016-01-01

FoodChain-Lab is modular open-source software for trace-back and trace-forward analysis in food-borne disease outbreak investigations. Development of FoodChain-Lab has been driven by a need for appropriate software in several food-related outbreaks in Germany since 2011. The software allows integrated data management, data linkage, enrichment and visualization as well as interactive supply chain analyses. Identification of possible outbreak sources or vehicles is facilitated by calculation of tracing scores for food-handling stations (companies or persons) and food products under investigation. The software also supports consideration of station-specific cross-contamination, analysis of geographical relationships, and topological clustering of the tracing network structure. FoodChain-Lab has been applied successfully in previous outbreak investigations, for example during the 2011 EHEC outbreak and the 2013/14 European hepatitis A outbreak. The software is most useful in complex, multi-area outbreak investigations where epidemiological evidence may be insufficient to discriminate between multiple implicated food products. The automated analysis and visualization components would be of greater value if trading information on food ingredients and compound products was more easily available.

FoodChain-Lab: A Trace-Back and Trace-Forward Tool Developed and Applied during Food-Borne Disease Outbreak Investigations in Germany and Europe

PubMed Central

Filter, Matthias; Falenski, Alexander; Appel, Bernd; Käsbohrer, Annemarie

2016-01-01

FoodChain-Lab is modular open-source software for trace-back and trace-forward analysis in food-borne disease outbreak investigations. Development of FoodChain-Lab has been driven by a need for appropriate software in several food-related outbreaks in Germany since 2011. The software allows integrated data management, data linkage, enrichment and visualization as well as interactive supply chain analyses. Identification of possible outbreak sources or vehicles is facilitated by calculation of tracing scores for food-handling stations (companies or persons) and food products under investigation. The software also supports consideration of station-specific cross-contamination, analysis of geographical relationships, and topological clustering of the tracing network structure. FoodChain-Lab has been applied successfully in previous outbreak investigations, for example during the 2011 EHEC outbreak and the 2013/14 European hepatitis A outbreak. The software is most useful in complex, multi-area outbreak investigations where epidemiological evidence may be insufficient to discriminate between multiple implicated food products. The automated analysis and visualization components would be of greater value if trading information on food ingredients and compound products was more easily available. PMID:26985673

Structure-activity relationships of cannabinoids: A joint CoMFA and pseudoreceptor modelling study

NASA Astrophysics Data System (ADS)

Schmetzer, Silke; Greenidge, Paulette; Kovar, Karl-Artur; Schulze-Alexandru, Meike; Folkers, Gerd

1997-05-01

A cannabinoid pseudoreceptor model for the CB1-receptor has been constructed for 31 cannabinoids using the molecular modelling software YAK. Additionally, two CoMFA studies were performed on these ligands, the first of which was conducted prior to the building of the pseudoreceptor. Its pharmacophore is identical with the initial superposition of ligands used for pseudoreceptor construction. In contrast, the ligand alignment for the second CoMFA study was taken directly from the final cannabinoid pseudoreceptor model. This altered alignment gives markedly improved cross-validated r2 values as compared to those obtained from the original alignment with{{r}}_{{{cross}}}^2 values of 0.79 and 0.63, respectively, for five components. However, the pharmacophore alignment has the better predictive ability. Both the CoMFA and pseudoreceptor methods predict the free energy of binding of test ligands well.

Mapping the emergence and development of translational cancer research.

PubMed

Cambrosio, Alberto; Keating, Peter; Mercier, Simon; Lewison, Grant; Mogoutov, Andrei

2006-12-01

Cancer research is one of the principal targets of translational research, yet the nature of the relationships between different forms of cancer research remains controversial. The paper examines publications in the cancer field during the 1980-2000 period. A network analysis software program was used to map evolving patterns of inter-citations between cancer publications, their different research levels and the transformation of their relational content. Both inter-citation and content maps provide striking evidence of the consolidation in the 1990s of a translational interface that was practically non existent a few decades before. In 1980, research was polarized according to the allegiance to either a clinical or a laboratory style. This same duality obtains in the year 2000, albeit with the additional presence of a third, biomedical player whose activities are similarly structured by a common orientation, rather than by an exclusive commitment to a specific sub-domain.

What is the effect of physical activity on the knee joint? A systematic review.

PubMed

Urquhart, Donna M; Tobing, Jephtah F L; Hanna, Fahad S; Berry, Patricia; Wluka, Anita E; Ding, Changhai; Cicuttini, Flavia M

2011-03-01

Although several studies have examined the relationship between physical activity and knee osteoarthritis, the effect of physical activity on knee joint health is unclear. The aim of this systematic review was to examine the relationships between physical activity and individual joint structures at the knee. Computer-aided searches were conducted up until November 2008, and the reference lists of key articles were examined. The methodological quality of selected studies was assessed based on established criteria, and a best-evidence synthesis was used to summarize the results. We found that the relationships between physical activity and individual joint structures at the knee differ. There was strong evidence for a positive association between physical activity and tibiofemoral osteophytes. However, we also found strong evidence for the absence of a relationship between physical activity and joint space narrowing, a surrogate method of assessing cartilage. Moreover, there was limited evidence from magnetic resonance imaging studies for a positive relationship between physical activity and cartilage volume and strong evidence for an inverse relationship between physical activity and cartilage defects. This systematic review found that knee structures are affected differently by physical activity. Although physical activity is associated with an increase in radiographic osteophytes, there was no related increase in joint space narrowing, rather emerging evidence of an associated increase in cartilage volume and decrease in cartilage defects on magnetic resonance imaging. Given that optimizing cartilage health is important in preventing osteoarthritis, these findings indicate that physical activity is beneficial, rather than detrimental, to joint health.

The Relationship between Personality Type and Software Usability Using the Myers-Briggs Type Indicator (MBTI) and the Software Usability Measurement Inventory (SUMI)

ERIC Educational Resources Information Center

Lindsey, William H.

2011-01-01

The study attempted to determine if there is a relationship between user's psychological personality types, measured by the Myers Briggs Type Indicator[R] (MBTI[R]) and distinct measures of usability measured by the Software Usability Measurement Inventory (SUMI). The study was expected to provide an answer to the following basic research…

Practice of Iranian Adolescents with Hemophilia in Prevention of Complications of Hemophilia

PubMed Central

Valizadeh, Leila; Hosseini, Fahimeh Alsadat; Zamanzadeh, Vahid; Heidarnezhad, Fatemeh; Jasemi, Madineh; Lankarani, Kamran Bagheri

2015-01-01

Background: Prerequisite for management of a chronic disease involves knowledge about its complications and their prevention. Hemophilia in adolescents influences all the aspects of their lives and thier performance. Objectives: The present study aimed to determine the performance of Iranian hemophilic adolescents in prevention of disease complications. Patients and Methods: In this descriptive-analytical study, 108 adolescents with hemophilia were selected through convenience sampling. Their performance in preventing the complications of hemophilia was evaluated by sending a semi-structured questionnaire to their addresses throughout Iran. Then, the data was analysed using the Statistical Package for Social Sciences (SPSS) software (v. 13) and descriptive and interferential statistics were used. Results: Overall, 32.1% of the participants controlled bleeding during the 1st hour. Inaccessibility of coagulation products was mainly responsible for inhibiting timely and proper bleeding control. In order to relieve bleeding associated pain, only 39.0% of the adolescents used analgesics. On the other hand, 19.8% of the subjects used nonpharmacological methods to relieve pain. The majority of the adolescents did not participate in sport activities (65.4%) others allocated less than 5 hours a week to physical activities (70.5%). In addition, the participants did not have favorable dietary patterns, exercise habits, and dental care. The results showed a significant relationship between the adolescents’ preventive practice with coagulation disorders and utilization of pharmacological pain relief methods. Also, significant relationships were found between severity of the disease; participating in physical activities, number of hours of physical activities; and disease complications. Conclusions: Iranian adolescents did not exhibit favorable practices towards complication prevention. PMID:26600702

Student self-assessment in an interactive learning environment: Technological tools for scaffolding and understanding self-assessment practices

NASA Astrophysics Data System (ADS)

Eslinger, Eric Martin

Metacognitive skills are a crucial component of a successful learning career. We define metacognition as the ability to plan, monitor progress toward a goal, reflect on the quality of work and process, and revise the work or plan accordingly. By explicitly addressing certain metacognitive practices in classrooms, researchers have observed improved learning outcomes in both science and mathematical problem solving. Although these efforts were successful, they were also limited in the range of skills that could be addressed at one time and the methods used to address them due to the static nature inherent in traditional pencil-and-paper format. We wished to address these skills in a more dynamic, continuous representation such as that afforded by a computerized learning environment. This paper outlines such an environment and describes pedagogical activities afforded by the system. The ThinkerTools group developed and tested a software scaffold for inquiry projects in a middle-school classroom. By analyzing student use of the software tool, three forms of self-assessment activity were noted: integrated, task and project self-assessment. Each assessment form was related to the degree of interleaving between assessment and work the students engaged in as they developed their inquiry products. I argue that the integrated forms of assessment are more beneficial to student learning, and show that there is a significant relationship between active self-assessment forms and measures of student achievement and product quality. Through the use of case studies including video analysis, I address specific student self-assessment activity that utilized the software as well as self-assessment that took place outside of the software. A model of student self-assessment activity was created, highlighting aspects of activity that afford more productive self-assessment episodes.

Early adolescent African American girls’ perceptions of virginity and romantic relationships

PubMed Central

Childs, Gwendolyn D.; White, Reashanda; Hataway, Connie; Moneyham, Linda; Gaioso, Vanessa

2012-01-01

Background Nationally, African American (AA) girls aged 15 to 19 have the highest incidence of Chlamydia, gonorrhea, and syphilis compared to White and Hispanic girls of the same age group. To address this STI epidemic, it is imperative to target AA girls during early adolescence and before sexual debut. According to the 2011 National Youth Risk Behavior Survey, approximately 7% of AA girls initiate sex prior to age 13. The purpose of this descriptive, qualitative study was to explore AA girls’, aged 12 to 14, perceptions about virginity and relationships and how those perceptions influence their decisions to engage in or abstain from sexual activity. Methods A convenience sample of 64 participants was recruited through community-based organizations in Alabama. Data were collected using individual interviews and focus groups. Individual interview focused on (1) values and beliefs about being a virgin, (2) choosing boyfriends, and (3) perceptions about good and bad relationships. Focus groups were held to validate findings from interviews. Verbatim transcripts of audiotapes, observation notes, and demographic data were primary data for analysis. Content analysis was used in analysis and interpretation of qualitative data to formulate meaningful categories, themes, and patterns. The qualitative research software, QSR N-Vivo®, was used to code and sort data into categories. The SPSS statistical software was used to conduct descriptive analyses to describe the study sample. Results Mean age of study sample was 12.9 years. Out of 64participants, 5 reported having engaged in sexual activity. Mean age of sexual debut was 13 years. Common themes that emerged included: respecting myself, ideal boyfriend, characteristics of a romantic relationship. Conclusions Findings from this study suggest STI prevention programs should build upon the values related to virginity to promote delaying sexual activity. Furthermore, findings suggest the need for education about healthy relationships. PMID:23264951

A Novel Terpenoid from Elephantopus Scaber – Antibacterial Activity on Staphylococcus Aureus: A Substantiate Computational Approach

PubMed Central

Daisy, P.; Mathew, Salu; Suveena, S.; Rayan, Nirmala A.

2008-01-01

Staphylococcus aureus has gained much attention in the last decade as it is a major cause of the Urinary Tract Infection in Diabetic patients. The Extended Spectrum β-Lactamases (ESβL) producers are highly resistant to several conventional antibiotics. This limits the therapeutic options.Hence efforts are now taken to screen few medicinal plants, which are both economic and less toxic. Among the several plants screened, we have chosen the acetone extract of Elephantopus scaber from which we purified a new terpenoid for our study. Its structure was generated using CHEMSKETCH software and the activity prediction was done using PASS PREDICTION software. We have confirmed the mechanism of anti-bacterial effect of terpenoid using Computer – Aided Drug Design (CADD) with computational methods to simulate drug – receptor interactions. The Protein-Ligand interaction plays a significant role in the structural based drug designing. In this present study we have taken the Autolysin, the bacteriolytic enzyme, that digest the cell wall peptidoglycon. The autolysin and terpenoid were docked using HEX docking software and the docking score with minimum energy value of -209.54 was calculated. It infers that the terpenoid can inhibit the activity of autolysin by forming a strong atomic interaction with the active site residues. Hence the terpenoid can act as a drug for bacterial infections. Further investigations can be carried out to predict the activity of terpeniod on other targets. PMID:23675090

The effects of a visualization-centered curriculum on conceptual understanding and representational competence in high school biology

NASA Astrophysics Data System (ADS)

Wilder, Anna

The purpose of this study was to investigate the effects of a visualization-centered curriculum, Hemoglobin: A Case of Double Identity, on conceptual understanding and representational competence in high school biology. Sixty-nine students enrolled in three sections of freshman biology taught by the same teacher participated in this study. Online Chemscape Chime computer-based molecular visualizations were incorporated into the 10-week curriculum to introduce students to fundamental structure and function relationships. Measures used in this study included a Hemoglobin Structure and Function Test, Mental Imagery Questionnaire, Exam Difficulty Survey, the Student Assessment of Learning Gains, the Group Assessment of Logical Thinking, the Attitude Toward Science in School Assessment, audiotapes of student interviews, students' artifacts, weekly unit activity surveys, informal researcher observations and a teacher's weekly questionnaire. The Hemoglobin Structure and Function Test, consisting of Parts A and B, was administered as a pre and posttest. Part A used exclusively verbal test items to measure conceptual understanding, while Part B used visual-verbal test items to measure conceptual understanding and representational competence. Results of the Hemoglobin Structure and Function pre and posttest revealed statistically significant gains in conceptual understanding and representational competence, suggesting the visualization-centered curriculum implemented in this study was effective in supporting positive learning outcomes. The large positive correlation between posttest results on Part A, comprised of all-verbal test items, and Part B, using visual-verbal test items, suggests this curriculum supported students' mutual development of conceptual understanding and representational competence. Evidence based on student interviews, Student Assessment of Learning Gains ratings and weekly activity surveys indicated positive attitudes toward the use of Chemscape Chime software and the computer-based molecular visualization activities as learning tools. Evidence from these same sources also indicated that students felt computer-based molecular visualization activities in conjunction with other classroom activities supported their learning. Implications for instructional design are discussed.

Developing protein documentaries and other multimedia presentations for molecular biology.

PubMed

Quinn, G; Wang, H P; Martinez, D; Bourne, P E

1999-01-01

Computer-based multimedia technology for distance learning and research has come of age--the price point is acceptable, domain experts using off-the-shelf software can prepare compelling materials, and the material can be efficiently delivered via the Internet to a large audience. While not presenting any new scientific results, this paper outlines experiences with a variety of commercial and free software tools and the associated protocols we have used to prepare protein documentaries and other multimedia presentations relevant to molecular biology. A protein documentary is defined here as a description of the relationship between structure and function in a single protein or in a related family of proteins. A description using text and images which is further enhanced by the use of sound and interactive graphics. Examples of documentaries prepared to describe cAMP dependent protein kinase, the founding structural member of the protein kinase family for which there is now over 40 structures can be found at http://franklin.burnham-inst.org/rcsb. A variety of other prototype multimedia presentations for molecular biology described in this paper can be found at http://fraklin.burnham-inst.org.

Structure-activity relationships of selected phenazines against Mycobacterium leprae in vitro.

PubMed Central

Franzblau, S G; O'Sullivan, J F

1988-01-01

Structure-activity relationships of phenazines against Mycobacterium leprae were investigated by using an in vitro radiorespirometric assay. In general, activity in ascending order was observed in compounds containing no chlorine atoms, a monochlorinated phenazine nucleus, and chlorines in the para positions of both the anilino and phenyl rings. The most active compounds contained a 2,2,6,6-tetramethylpiperidine substitution at the imino nitrogen. Most of these chlorinated phenazines were considerably more active in vitro than clofazimine (B663). PMID:3056241

Comparative Analysis of Predictive Models for Liver Toxicity Using ToxCast Assays and Quantitative Structure-Activity Relationships (MCBIOS)

EPA Science Inventory

Comparative Analysis of Predictive Models for Liver Toxicity Using ToxCast Assays and Quantitative Structure-Activity Relationships Jie Liu1,2, Richard Judson1, Matthew T. Martin1, Huixiao Hong3, Imran Shah1 1National Center for Computational Toxicology (NCCT), US EPA, RTP, NC...

Partitioning and lipophilicity in quantitative structure-activity relationships.

PubMed Central

Dearden, J C

1985-01-01

The history of the relationship of biological activity to partition coefficient and related properties is briefly reviewed. The dominance of partition coefficient in quantitation of structure-activity relationships is emphasized, although the importance of other factors is also demonstrated. Various mathematical models of in vivo transport and binding are discussed; most of these involve partitioning as the primary mechanism of transport. The models describe observed quantitative structure-activity relationships (QSARs) well on the whole, confirming that partitioning is of key importance in in vivo behavior of a xenobiotic. The partition coefficient is shown to correlate with numerous other parameters representing bulk, such as molecular weight, volume and surface area, parachor and calculated indices such as molecular connectivity; this is especially so for apolar molecules, because for polar molecules lipophilicity factors into both bulk and polar or hydrogen bonding components. The relationship of partition coefficient to chromatographic parameters is discussed, and it is shown that such parameters, which are often readily obtainable experimentally, can successfully supplant partition coefficient in QSARs. The relationship of aqueous solubility with partition coefficient is examined in detail. Correlations are observed, even with solid compounds, and these can be used to predict solubility. The additive/constitutive nature of partition coefficient is discussed extensively, as are the available schemes for the calculation of partition coefficient. Finally the use of partition coefficient to provide structural information is considered. It is shown that partition coefficient can be a valuable structural tool, especially if the enthalpy and entropy of partitioning are available. PMID:3905374

The importance of employing computational resources for the automation of drug discovery.

PubMed

Rosales-Hernández, Martha Cecilia; Correa-Basurto, José

2015-03-01

The application of computational tools to drug discovery helps researchers to design and evaluate new drugs swiftly with a reduce economic resources. To discover new potential drugs, computational chemistry incorporates automatization for obtaining biological data such as adsorption, distribution, metabolism, excretion and toxicity (ADMET), as well as drug mechanisms of action. This editorial looks at examples of these computational tools, including docking, molecular dynamics simulation, virtual screening, quantum chemistry, quantitative structural activity relationship, principal component analysis and drug screening workflow systems. The authors then provide their perspectives on the importance of these techniques for drug discovery. Computational tools help researchers to design and discover new drugs for the treatment of several human diseases without side effects, thus allowing for the evaluation of millions of compounds with a reduced cost in both time and economic resources. The problem is that operating each program is difficult; one is required to use several programs and understand each of the properties being tested. In the future, it is possible that a single computer and software program will be capable of evaluating the complete properties (mechanisms of action and ADMET properties) of ligands. It is also possible that after submitting one target, this computer-software will be capable of suggesting potential compounds along with ways to synthesize them, and presenting biological models for testing.

Evaluating a Model of Youth Physical Activity

ERIC Educational Resources Information Center

Heitzler, Carrie D.; Lytle, Leslie A.; Erickson, Darin J.; Barr-Anderson, Daheia; Sirard, John R.; Story, Mary

2010-01-01

Objective: To explore the relationship between social influences, self-efficacy, enjoyment, and barriers and physical activity. Methods: Structural equation modeling examined relationships between parent and peer support, parent physical activity, individual perceptions, and objectively measured physical activity using accelerometers among a…

Development of Novel Repellents Using Structure - Activity Modeling of Compounds in the USDA Archival Database

DTIC Science & Technology

2011-01-01

used in efforts to develop QSAR models. Measurement of Repellent Efficacy Screening for Repellency of Compounds with Unknown Toxicology In screening...CPT) were used to develop Quantitative Structure Activity Relationship ( QSAR ) models to predict repellency. Successful prediction of novel...acylpiperidine QSAR models employed 4 descriptors to describe the relationship between structure and repellent duration. The ANN model of the carboxamides did not

Hot and Spicy versus Cool and Minty as an Example of Organic Structure-Activity Relationships

NASA Astrophysics Data System (ADS)

Kimbrough, Doris R.

1997-07-01

There are two classes of substances that activate neural receptors that are involved in temperature perception. Structures of substances found in spices and food that we normally associate with "hot" (or spicy) and "cool" (or minty) flavors are presented and discussed. Functional group similarities within the two groups provide an interesting example of the relationship between molecular structure and molecular function in organic chemistry.

Toll-like receptor 4-related immunostimulatory polysaccharides: Primary structure, activity relationships, and possible interaction models.

PubMed

Zhang, Xiaorui; Qi, Chunhui; Guo, Yan; Zhou, Wenxia; Zhang, Yongxiang

2016-09-20

Toll-like receptor (TLR) 4 is an important polysaccharide receptor; however, the relationships between the structures and biological activities of TLR4 and polysaccharides remain unknown. Many recent findings have revealed the primary structure of TLR4/MD-2-related polysaccharides, and several three-dimensional structure models of polysaccharide-binding proteins have been reported; and these models provide insights into the mechanisms through which polysaccharides interact with TLR4. In this review, we first discuss the origins of polysaccharides related to TLR4, including polysaccharides from higher plants, fungi, bacteria, algae, and animals. We then briefly describe the glucosidic bond types of TLR4-related heteroglycans and homoglycans and describe the typical molecular weights of TLR4-related polysaccharides. The primary structures and activity relationships of polysaccharides with TLR4/MD-2 are also discussed. Finally, based on the existing interaction models of LPS with TLR4/MD-2 and linear polysaccharides with proteins, we provide insights into the possible interaction models of polysaccharide ligands with TLR4/MD-2. To our knowledge, this review is the first to summarize the primary structures and activity relationships of TLR4-related polysaccharides and the possible mechanisms of interaction for TLR4 and TLR4-related polysaccharides. Copyright © 2016 Elsevier Ltd. All rights reserved.

A knowledge based software engineering environment testbed

NASA Technical Reports Server (NTRS)

Gill, C.; Reedy, A.; Baker, L.

1985-01-01

The Carnegie Group Incorporated and Boeing Computer Services Company are developing a testbed which will provide a framework for integrating conventional software engineering tools with Artifical Intelligence (AI) tools to promote automation and productivity. The emphasis is on the transfer of AI technology to the software development process. Experiments relate to AI issues such as scaling up, inference, and knowledge representation. In its first year, the project has created a model of software development by representing software activities; developed a module representation formalism to specify the behavior and structure of software objects; integrated the model with the formalism to identify shared representation and inheritance mechanisms; demonstrated object programming by writing procedures and applying them to software objects; used data-directed and goal-directed reasoning to, respectively, infer the cause of bugs and evaluate the appropriateness of a configuration; and demonstrated knowledge-based graphics. Future plans include introduction of knowledge-based systems for rapid prototyping or rescheduling; natural language interfaces; blackboard architecture; and distributed processing

Computer methods in designing tourist equipment for people with disabilities

NASA Astrophysics Data System (ADS)

Zuzda, Jolanta GraŻyna; Borkowski, Piotr; Popławska, Justyna; Latosiewicz, Robert; Moska, Eleonora

2017-11-01

Modern technologies enable disabled people to enjoy physical activity every day. Many new structures are matched individually and created for people who fancy active tourism, giving them wider opportunities for active pastime. The process of creating this type of devices in every stage, from initial design through assessment to validation, is assisted by various types of computer support software.

LECTINPred: web Server that Uses Complex Networks of Protein Structure for Prediction of Lectins with Potential Use as Cancer Biomarkers or in Parasite Vaccine Design.

PubMed

Munteanu, Cristian R; Pedreira, Nieves; Dorado, Julián; Pazos, Alejandro; Pérez-Montoto, Lázaro G; Ubeira, Florencio M; González-Díaz, Humberto

2014-04-01

Lectins (Ls) play an important role in many diseases such as different types of cancer, parasitic infections and other diseases. Interestingly, the Protein Data Bank (PDB) contains +3000 protein 3D structures with unknown function. Thus, we can in principle, discover new Ls mining non-annotated structures from PDB or other sources. However, there are no general models to predict new biologically relevant Ls based on 3D chemical structures. We used the MARCH-INSIDE software to calculate the Markov-Shannon 3D electrostatic entropy parameters for the complex networks of protein structure of 2200 different protein 3D structures, including 1200 Ls. We have performed a Linear Discriminant Analysis (LDA) using these parameters as inputs in order to seek a new Quantitative Structure-Activity Relationship (QSAR) model, which is able to discriminate 3D structure of Ls from other proteins. We implemented this predictor in the web server named LECTINPred, freely available at http://bio-aims.udc.es/LECTINPred.php. This web server showed the following goodness-of-fit statistics: Sensitivity=96.7 % (for Ls), Specificity=87.6 % (non-active proteins), and Accuracy=92.5 % (for all proteins), considering altogether both the training and external prediction series. In mode 2, users can carry out an automatic retrieval of protein structures from PDB. We illustrated the use of this server, in operation mode 1, performing a data mining of PDB. We predicted Ls scores for +2000 proteins with unknown function and selected the top-scored ones as possible lectins. In operation mode 2, LECTINPred can also upload 3D structural models generated with structure-prediction tools like LOMETS or PHYRE2. The new Ls are expected to be of relevance as cancer biomarkers or useful in parasite vaccine design. © 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Weibull crack density coefficient for polydimensional stress states

NASA Technical Reports Server (NTRS)

Gross, Bernard; Gyekenyesi, John P.

1989-01-01

A structural ceramic analysis and reliability evaluation code has recently been developed encompassing volume and surface flaw induced fracture, modeled by the two-parameter Weibull probability density function. A segment of the software involves computing the Weibull polydimensional stress state crack density coefficient from uniaxial stress experimental fracture data. The relationship of the polydimensional stress coefficient to the uniaxial stress coefficient is derived for a shear-insensitive material with a random surface flaw population.

Defining the molecular structure of teixobactin analogues and understanding their role in antibacterial activities.

PubMed

Parmar, Anish; Prior, Stephen H; Iyer, Abhishek; Vincent, Charlotte S; Van Lysebetten, Dorien; Breukink, Eefjan; Madder, Annemieke; Taylor, Edward J; Singh, Ishwar

2017-02-07

The discovery of the highly potent antibiotic teixobactin, which kills the bacteria without any detectable resistance, has stimulated interest in its structure-activity relationship. However, a molecular structure-activity relationship has not been established so far for teixobactin. Moreover, the importance of the individual amino acids in terms of their l/d configuration and their contribution to the molecular structure and biological activity are still unknown. For the first time, we have defined the molecular structure of seven teixobactin analogues through the variation of the d/l configuration of its key residues, namely N-Me-d-Phe, d-Gln, d-allo-Ile and d-Thr. Furthermore, we have established the role of the individual d amino acids and correlated this with the molecular structure and biological activity. Through extensive NMR and structural calculations, including molecular dynamics simulations, we have revealed the residues for maintaining a reasonably unstructured teixobactin which is imperative for biological activity.

In silico study toward the identification of new and safe potential inhibitors of photosynthetic electron transport.

PubMed

Ribeiro, Taisa Pereira Piacentini; Manarin, Flávia Giovana; Borges de Melo, Eduardo

2018-05-30

To address the rising global demand for food, it is necessary to search for new herbicides that can control resistant weeds. We performed a 2D-quantitative structure-activity relationship (QSAR) study to predict compounds with photosynthesis-inhibitory activity. A data set of 44 compounds (quinolines and naphthalenes), which are described as photosynthetic electron transport (PET) inhibitors, was used. The obtained model was approved in internal and external validation tests. 2D Similarity-based virtual screening was performed and 64 compounds were selected from the ZINC database. By using the VEGA QSAR software, 48 compounds were shown to have potential toxic effects (mutagenicity and carcinogenicity). Therefore, the model was also tested using a set of 16 molecules obtained by a similarity search of the ZINC database. Six compounds showed good predicted inhibition of PET. The obtained model shows potential utility in the design of new PET inhibitors, and the hit compounds found by virtual screening are novel bicyclic scaffolds of this class. Copyright © 2018 Elsevier Inc. All rights reserved.

Discovery of novel inhibitors of Mycobacterium tuberculosis MurG: homology modelling, structure based pharmacophore, molecular docking, and molecular dynamics simulations.

PubMed

Saxena, Shalini; Abdullah, Maaged; Sriram, Dharmarajan; Guruprasad, Lalitha

2017-10-17

MurG (Rv2153c) is a key player in the biosynthesis of the peptidoglycan layer in Mycobacterium tuberculosis (Mtb). This work is an attempt to highlight the structural and functional relationship of Mtb MurG, the three-dimensional (3D) structure of protein was constructed by homology modelling using Discovery Studio 3.5 software. The quality and consistency of generated model was assessed by PROCHECK, ProSA and ERRAT. Later, the model was optimized by molecular dynamics (MD) simulations and the optimized model complex with substrate Uridine-diphosphate-N-acetylglucosamine (UD1) facilitated us to employ structure-based virtual screening approach to obtain new hits from Asinex database using energy-optimized pharmacophore modelling (e-pharmacophore). The pharmacophore model was validated using enrichment calculations, and finally, validated model was employed for high-throughput virtual screening and molecular docking to identify novel Mtb MurG inhibitors. This study led to the identification of 10 potential compounds with good fitness, docking score, which make important interactions with the protein active site. The 25 ns MD simulations of three potential lead compounds with protein confirmed that the structure was stable and make several non-bonding interactions with amino acids, such as Leu290, Met310 and Asn167. Hence, we concluded that the identified compounds may act as new leads for the design of Mtb MurG inhibitors.

Structural complexities in the active layers of organic electronics.

PubMed

Lee, Stephanie S; Loo, Yueh-Lin

2010-01-01

The field of organic electronics has progressed rapidly in recent years. However, understanding the direct structure-function relationships between the morphology in electrically active layers and the performance of devices composed of these materials has proven difficult. The morphology of active layers in organic electronics is inherently complex, with heterogeneities existing across multiple length scales, from subnanometer to micron and millimeter range. A major challenge still facing the organic electronics community is understanding how the morphology across all of the length scales in active layers collectively determines the device performance of organic electronics. In this review we highlight experiments that have contributed to the elucidation of structure-function relationships in organic electronics and also point to areas in which knowledge of such relationships is still lacking. Such knowledge will lead to the ability to select active materials on the basis of their inherent properties for the fabrication of devices with prespecified characteristics.

Software Fault Tolerance: A Tutorial

NASA Technical Reports Server (NTRS)

Torres-Pomales, Wilfredo

2000-01-01

Because of our present inability to produce error-free software, software fault tolerance is and will continue to be an important consideration in software systems. The root cause of software design errors is the complexity of the systems. Compounding the problems in building correct software is the difficulty in assessing the correctness of software for highly complex systems. After a brief overview of the software development processes, we note how hard-to-detect design faults are likely to be introduced during development and how software faults tend to be state-dependent and activated by particular input sequences. Although component reliability is an important quality measure for system level analysis, software reliability is hard to characterize and the use of post-verification reliability estimates remains a controversial issue. For some applications software safety is more important than reliability, and fault tolerance techniques used in those applications are aimed at preventing catastrophes. Single version software fault tolerance techniques discussed include system structuring and closure, atomic actions, inline fault detection, exception handling, and others. Multiversion techniques are based on the assumption that software built differently should fail differently and thus, if one of the redundant versions fails, it is expected that at least one of the other versions will provide an acceptable output. Recovery blocks, N-version programming, and other multiversion techniques are reviewed.

Self-assembling software generator

DOEpatents

Bouchard, Ann M [Albuquerque, NM; Osbourn, Gordon C [Albuquerque, NM

2011-11-25

A technique to generate an executable task includes inspecting a task specification data structure to determine what software entities are to be generated to create the executable task, inspecting the task specification data structure to determine how the software entities will be linked after generating the software entities, inspecting the task specification data structure to determine logic to be executed by the software entities, and generating the software entities to create the executable task.

Structure-activity relationship of karrikin germination stimulants.

PubMed

Flematti, Gavin R; Scaffidi, Adrian; Goddard-Borger, Ethan D; Heath, Charles H; Nelson, David C; Commander, Lucy E; Stick, Robert V; Dixon, Kingsley W; Smith, Steven M; Ghisalberti, Emilio L

2010-08-11

Karrikins (2H-furo[2,3-c]pyran-2-ones) are potent smoke-derived germination promoters for a diverse range of plant species but, to date, their mode of action remains unknown. This paper reports the structure-activity relationship of numerous karrikin analogues to increase understanding of the key structural features of the molecule that are required for biological activity. The results demonstrate that modification at the C5 position is preferred over modification at the C3, C4, or C7 positions for retaining the highest bioactivity.

OC-2-KB: A software pipeline to build an evidence-based obesity and cancer knowledge base.

PubMed

Lossio-Ventura, Juan Antonio; Hogan, William; Modave, François; Guo, Yi; He, Zhe; Hicks, Amanda; Bian, Jiang

2017-11-01

Obesity has been linked to several types of cancer. Access to adequate health information activates people's participation in managing their own health, which ultimately improves their health outcomes. Nevertheless, the existing online information about the relationship between obesity and cancer is heterogeneous and poorly organized. A formal knowledge representation can help better organize and deliver quality health information. Currently, there are several efforts in the biomedical domain to convert unstructured data to structured data and store them in Semantic Web knowledge bases (KB). In this demo paper, we present, OC-2-KB (Obesity and Cancer to Knowledge Base), a system that is tailored to guide the automatic KB construction for managing obesity and cancer knowledge from free-text scientific literature (i.e., PubMed abstracts) in a systematic way. OC-2-KB has two important modules which perform the acquisition of entities and the extraction then classification of relationships among these entities. We tested the OC-2-KB system on a data set with 23 manually annotated obesity and cancer PubMed abstracts and created a preliminary KB with 765 triples. We conducted a preliminary evaluation on this sample of triples and reported our evaluation results.

Imaging and Forecasting of Ionospheric Structures and Their System Impacts

DTIC Science & Technology

2005-01-27

Radiation Belt Remediation (RBR) studies were done and many of them remain active. The results of two HAARP heating experiments with the digisonde at...LORERS, Plasmasphere, HAARP , Cal/Val, Drift Software, ARTIST 4.5 16. SECURITY CLASSIFICATION OF: 17. UMITATION OF 1. NUMBER 19a. NAME OF RESPONSIBLE...STATION OBSERVATIONS 1 1.3 VLF INDUCED ELECTRON PITCH ANGLE SCATTERING (IEPAS) 2 1.4 HAARP CAMPAIGN 2 1.5 DRIFT SOFTWARE DEVELOPMENT 2 1.6 DISS SUPPORT

Aquatic toxicity of acrylates and methacrylates: quantitative structure-activity relationships based on Kow and LC50

DOE Office of Scientific and Technical Information (OSTI.GOV)

Reinert, K.H.

1987-12-01

Recent EPA scrutiny of acrylate and methacrylate monomers has resulted in restrictive consent orders and Significant New Use Rules under the Toxic Substances Control Act, based on structure-activity relationships using mouse skin painting studies. The concern is centered on human health issues regarding worker and consumer exposure. Environmental issues, such as aquatic toxicity, are still of concern. Understanding the relationships and environmental risks to aquatic organisms may improve the understanding of the potential risks to human health. This study evaluates the quantitative structure-activity relationships from measured log Kow's and log LC50's for Pimephales promelas (fathead minnow) and Carassius auratus (goldfish).more » Scientific support of the current regulations is also addressed. Two monomer classes were designated: acrylates and methacrylates. Spearman rank correlation and linear regression were run. Based on this study, an ecotoxicological difference exists between acrylates and methacrylates. Regulatory activities and scientific study should reflect this difference.« less

The study of the relationship between value creation and customer loyalty with the role of trust moderation and customer satisfaction in Sari hospitals

PubMed Central

Rahmani, Zienolabedin; Ranjbar, Mansour; Gara, Ali Asgar Nadi; gorji, Mohammad Ali Heidari

2017-01-01

Background Healthcare providers are competitive, owing to heightened customers’ awareness and expectations of health care services. Objective The aim of this study was to determine the relationship between customer value creation and loyalty with mediator trust and customer satisfaction. Methods This is a cross sectional survey study. Participants were 196 patients referred to private hospitals in Sari city, Iran from May to June 2014 which were selected by convenience sampling method. Data were collected using questionnaires. Data were analyzed using the structural equation modeling software Smart PLS. Results The results revealed a relationship between customer value creation and customer loyalty in a Sari city private hospital, and customer satisfaction and trust, mediate the relationship between customer value creation and customer loyalty. The results also revealed significant positive relationship between customer satisfaction and trust (p=0.000 r=0.585). Conclusion customer satisfaction and trust mediate the relationship between customer value creation and customer loyalty. PMID:28848619

The study of the relationship between value creation and customer loyalty with the role of trust moderation and customer satisfaction in Sari hospitals.

PubMed

Rahmani, Zienolabedin; Ranjbar, Mansour; Gara, Ali Asgar Nadi; Gorji, Mohammad Ali Heidari

2017-06-01

Healthcare providers are competitive, owing to heightened customers' awareness and expectations of health care services. The aim of this study was to determine the relationship between customer value creation and loyalty with mediator trust and customer satisfaction. This is a cross sectional survey study. Participants were 196 patients referred to private hospitals in Sari city, Iran from May to June 2014 which were selected by convenience sampling method. Data were collected using questionnaires. Data were analyzed using the structural equation modeling software Smart PLS. The results revealed a relationship between customer value creation and customer loyalty in a Sari city private hospital, and customer satisfaction and trust, mediate the relationship between customer value creation and customer loyalty. The results also revealed significant positive relationship between customer satisfaction and trust (p=0.000 r=0.585). customer satisfaction and trust mediate the relationship between customer value creation and customer loyalty.

State remote sensing (LANDSAT) programs catalog

NASA Technical Reports Server (NTRS)

1981-01-01

This directory lists the technical capabilities, personnel, and program structure for remote sensing activities as they existed in each state in late 1980. The institutional framework, participating agencies, applications, status, equipment, software, and funding sources are also indicated.

Large-scale structural analysis: The structural analyst, the CSM Testbed and the NAS System

NASA Technical Reports Server (NTRS)

Knight, Norman F., Jr.; Mccleary, Susan L.; Macy, Steven C.; Aminpour, Mohammad A.

1989-01-01

The Computational Structural Mechanics (CSM) activity is developing advanced structural analysis and computational methods that exploit high-performance computers. Methods are developed in the framework of the CSM testbed software system and applied to representative complex structural analysis problems from the aerospace industry. An overview of the CSM testbed methods development environment is presented and some numerical methods developed on a CRAY-2 are described. Selected application studies performed on the NAS CRAY-2 are also summarized.

[Simulation and data analysis of stereological modeling based on virtual slices].

PubMed

Wang, Hao; Shen, Hong; Bai, Xiao-yan

2008-05-01

To establish a computer-assisted stereological model for simulating the process of slice section and evaluate the relationship between section surface and estimated three-dimensional structure. The model was designed by mathematic method as a win32 software based on the MFC using Microsoft visual studio as IDE for simulating the infinite process of sections and analysis of the data derived from the model. The linearity of the fitting of the model was evaluated by comparison with the traditional formula. The win32 software based on this algorithm allowed random sectioning of the particles distributed randomly in an ideal virtual cube. The stereological parameters showed very high throughput (>94.5% and 92%) in homogeneity and independence tests. The data of density, shape and size of the section were tested to conform to normal distribution. The output of the model and that from the image analysis system showed statistical correlation and consistency. The algorithm we described can be used for evaluating the stereologic parameters of the structure of tissue slices.

Computer work duration and its dependence on the used pause definition.

PubMed

Richter, Janneke M; Slijper, Harm P; Over, Eelco A B; Frens, Maarten A

2008-11-01

Several ergonomic studies have estimated computer work duration using registration software. In these studies, an arbitrary pause definition (Pd; the minimal time between two computer events to constitute a pause) is chosen and the resulting duration of computer work is estimated. In order to uncover the relationship between the used pause definition and the computer work duration (PWT), we used registration software to record usage patterns of 571 computer users across almost 60,000 working days. For a large range of Pds (1-120 s), we found a shallow, log-linear relationship between PWT and Pds. For keyboard and mouse use, a second-order function fitted the data best. We found that these relationships were dependent on the amount of computer work and subject characteristics. Comparison of exposure duration from studies using different pause definitions should take this into account, since it could lead to misclassification. Software manufacturers and ergonomists assessing computer work duration could use the found relationships for software design and study comparison.

Distributed Structure Searchable Toxicity

EPA Pesticide Factsheets

The Distributed Structure Searchable Toxicity (DSSTox) online resource provides high quality chemical structures and annotations in association with toxicity data. It helps to build a data foundation for improved structure-activity relationships and predictive toxicology. DSSTox publishes summarized chemical activity representations for structure-activity modeling and provides a structure browser. This tool also houses the chemical inventories for the ToxCast and Tox21 projects.

Synthesis, antimicrobial activity and advances in structure-activity relationships (SARs) of novel tri-substituted thiazole derivatives.

PubMed

Reddy, Guda Mallikarjuna; Garcia, Jarem Raul; Reddy, Vemulapati Hanuman; de Andrade, Ageo Meier; Camilo, Alexandre; Pontes Ribeiro, Renan Augusto; de Lazaro, Sergio Ricardo

2016-11-10

Trisubstituted thiazoles were synthesized and studied for their antimicrobial activity and supported by theoretical calculations. In addition, MIC, MBC and MFC were also tested. Moreover, the present study was analyzed to scrutinize comprehensive structure-activity relationships. In fact, LUMO orbital energy and orbital orientation was reliable to explain their antibacterial and antifungal assay. Amongst the tested compounds, tri-methyl-substituted thiazole compound showed higher antimicrobial activity and low MIC value due to highest LUMO energy. Copyright © 2016 Elsevier Masson SAS. All rights reserved.

Building an ontology of pulmonary diseases with natural language processing tools using textual corpora.

PubMed

Baneyx, Audrey; Charlet, Jean; Jaulent, Marie-Christine

2007-01-01

Pathologies and acts are classified in thesauri to help physicians to code their activity. In practice, the use of thesauri is not sufficient to reduce variability in coding and thesauri are not suitable for computer processing. We think the automation of the coding task requires a conceptual modeling of medical items: an ontology. Our task is to help lung specialists code acts and diagnoses with software that represents medical knowledge of this concerned specialty by an ontology. The objective of the reported work was to build an ontology of pulmonary diseases dedicated to the coding process. To carry out this objective, we develop a precise methodological process for the knowledge engineer in order to build various types of medical ontologies. This process is based on the need to express precisely in natural language the meaning of each concept using differential semantics principles. A differential ontology is a hierarchy of concepts and relationships organized according to their similarities and differences. Our main research hypothesis is to apply natural language processing tools to corpora to develop the resources needed to build the ontology. We consider two corpora, one composed of patient discharge summaries and the other being a teaching book. We propose to combine two approaches to enrich the ontology building: (i) a method which consists of building terminological resources through distributional analysis and (ii) a method based on the observation of corpus sequences in order to reveal semantic relationships. Our ontology currently includes 1550 concepts and the software implementing the coding process is still under development. Results show that the proposed approach is operational and indicates that the combination of these methods and the comparison of the resulting terminological structures give interesting clues to a knowledge engineer for the building of an ontology.

Happy software developers solve problems better: psychological measurements in empirical software engineering

PubMed Central

Wang, Xiaofeng; Abrahamsson, Pekka

2014-01-01

For more than thirty years, it has been claimed that a way to improve software developers’ productivity and software quality is to focus on people and to provide incentives to make developers satisfied and happy. This claim has rarely been verified in software engineering research, which faces an additional challenge in comparison to more traditional engineering fields: software development is an intellectual activity and is dominated by often-neglected human factors (called human aspects in software engineering research). Among the many skills required for software development, developers must possess high analytical problem-solving skills and creativity for the software construction process. According to psychology research, affective states—emotions and moods—deeply influence the cognitive processing abilities and performance of workers, including creativity and analytical problem solving. Nonetheless, little research has investigated the correlation between the affective states, creativity, and analytical problem-solving performance of programmers. This article echoes the call to employ psychological measurements in software engineering research. We report a study with 42 participants to investigate the relationship between the affective states, creativity, and analytical problem-solving skills of software developers. The results offer support for the claim that happy developers are indeed better problem solvers in terms of their analytical abilities. The following contributions are made by this study: (1) providing a better understanding of the impact of affective states on the creativity and analytical problem-solving capacities of developers, (2) introducing and validating psychological measurements, theories, and concepts of affective states, creativity, and analytical-problem-solving skills in empirical software engineering, and (3) raising the need for studying the human factors of software engineering by employing a multidisciplinary viewpoint. PMID:24688866

Happy software developers solve problems better: psychological measurements in empirical software engineering.

PubMed

Graziotin, Daniel; Wang, Xiaofeng; Abrahamsson, Pekka

2014-01-01

For more than thirty years, it has been claimed that a way to improve software developers' productivity and software quality is to focus on people and to provide incentives to make developers satisfied and happy. This claim has rarely been verified in software engineering research, which faces an additional challenge in comparison to more traditional engineering fields: software development is an intellectual activity and is dominated by often-neglected human factors (called human aspects in software engineering research). Among the many skills required for software development, developers must possess high analytical problem-solving skills and creativity for the software construction process. According to psychology research, affective states-emotions and moods-deeply influence the cognitive processing abilities and performance of workers, including creativity and analytical problem solving. Nonetheless, little research has investigated the correlation between the affective states, creativity, and analytical problem-solving performance of programmers. This article echoes the call to employ psychological measurements in software engineering research. We report a study with 42 participants to investigate the relationship between the affective states, creativity, and analytical problem-solving skills of software developers. The results offer support for the claim that happy developers are indeed better problem solvers in terms of their analytical abilities. The following contributions are made by this study: (1) providing a better understanding of the impact of affective states on the creativity and analytical problem-solving capacities of developers, (2) introducing and validating psychological measurements, theories, and concepts of affective states, creativity, and analytical-problem-solving skills in empirical software engineering, and (3) raising the need for studying the human factors of software engineering by employing a multidisciplinary viewpoint.

Software for Testing Electroactive Structural Components

NASA Technical Reports Server (NTRS)

Moses, Robert W.; Fox, Robert L.; Dimery, Archie D.; Bryant, Robert G.; Shams, Qamar

2003-01-01

A computer program generates a graphical user interface that, in combination with its other features, facilitates the acquisition and preprocessing of experimental data on the strain response, hysteresis, and power consumption of a multilayer composite-material structural component containing one or more built-in sensor(s) and/or actuator(s) based on piezoelectric materials. This program runs in conjunction with Lab-VIEW software in a computer-controlled instrumentation system. For a test, a specimen is instrumented with appliedvoltage and current sensors and with strain gauges. Once the computational connection to the test setup has been made via the LabVIEW software, this program causes the test instrumentation to step through specified configurations. If the user is satisfied with the test results as displayed by the software, the user activates an icon on a front-panel display, causing the raw current, voltage, and strain data to be digitized and saved. The data are also put into a spreadsheet and can be plotted on a graph. Graphical displays are saved in an image file for future reference. The program also computes and displays the power and the phase angle between voltage and current.

Status and plans for the future of the Vienna VLBI Software

NASA Astrophysics Data System (ADS)

Madzak, Matthias; Böhm, Johannes; Böhm, Sigrid; Girdiuk, Anastasiia; Hellerschmied, Andreas; Hofmeister, Armin; Krasna, Hana; Kwak, Younghee; Landskron, Daniel; Mayer, David; McCallum, Jamie; Plank, Lucia; Schönberger, Caroline; Shabala, Stanislav; Sun, Jing; Teke, Kamil

2016-04-01

The Vienna VLBI Software (VieVS) is a VLBI analysis software developed and maintained at Technische Universität Wien (TU Wien) since 2008 with contributions from groups all over the world. It is used for both academic purposes in university courses as well as for providing VLBI analysis results to the geodetic community. Written in a modular structure in Matlab, VieVS offers easy access to the source code and the possibility to adapt the programs for particular purposes. The new version 2.3, released in December 2015, includes several new parameters to be estimated in the global solution, such as tidal ERP variation coefficients. The graphical user interface was slightly modified for an improved user functionality and, e.g., the possibility of deriving baseline length repeatabilities. The scheduling of satellite observations was refined, the simulator newly includes the effect of source structure which can also be corrected for in the analysis. This poster gives an overview of all VLBI-related activities in Vienna and provides an outlook to future plans concerning the Vienna VLBI Software.

Advances on Semisynthesis, Total Synthesis, and Structure-Activity Relationships of Honokiol and Magnolol Derivatives.

PubMed

Yang, Chun; Zhi, Xiaoyan; Xu, Hui

2016-01-01

Honokiol and magnolol (an isomer of honokiol) are small-molecule polyphenols isolated from the barks of Magnolia officinalis, which have been widely used in traditional Chinese and Japanese medicines. In the last decade, a variety of biological properties of honokiol and magnolol (e.g., anti-oxidativity, antitumor activity, anti-depressant activity, anti-inflammatory activity, neuroprotective activity, anti-diabetic activity, antiviral activity, and antimicrobial activity) have been reported. Meanwhile, certain mechanisms of action of some biological activities were also investigated. Moreover, many analogs of honokiol and magnolol were prepared by structural modification or total synthesis, and some exhibited very potent pharmacological activities with improved water solubility. Therefore, the present review will provide a systematic coverage on recent developments of honokiol and magnolol derivatives in regard to semisynthesis, total synthesis, and structure-activity relationships from 2000 up to now.

An overview of structure-activity relationship studies of curcumin analogs as antioxidant and anti-inflammatory agents.

PubMed

Arshad, Laiba; Haque, Md Areeful; Abbas Bukhari, Syed Nasir; Jantan, Ibrahim

2017-04-01

Curcumin, extracted mainly from Curcuma longa rhizomes, has been reported to possess potent anti-inflammatory and anti-oxidant activities. Although safe at higher doses and exhibiting multiple biological activities, curcumin still has the problem of poor bioavailability which has been an attractive area of research over the last few years. A number of efforts have been made by modifying structural features of curcumin. This review highlights the structurally modified and more stable newly synthesized curcumin analogs that have been screened against antioxidant and anti-inflammatory activities. Also the structure-activity relationship to gain insight into future guidelines for scheming new compounds has been discussed, and further these analogs being more stable may serve as promising agents for use in different pathological conditions.

40 CFR 132.2 - Definitions.

Code of Federal Regulations, 2012 CFR

2012-07-01

... Species Act. Existing Great Lakes discharger is any building, structure, facility, or installation from... discharger is any building, structure, facility, or installation from which there is or may be a “discharge... monitoring of the contaminant. Quantitative structure activity relationship (QSAR) or structure activity...

Structure—activity relationships for insecticidal carbamates*

PubMed Central

Metcalf, Robert L.

1971-01-01

Carbamate insecticides are biologically active because of their structural complementarity to the active site of acetylcholinesterase (AChE) and their consequent action as substrates with very low turnover numbers. Carbamates behave as synthetic neurohormones that produce their toxic action by interrupting the normal action of AChE so that acetylcholine accumulates at synaptic junctions. The necessary properties for a suitable insecticidal carbamate are lipid solubility, suitable structural complementarity to AChE, and sufficient stability to multifunction-oxidase detoxification. The relationships between the structure and the activity of a large number of synthetic carbamates are analysed in detail, with particular attention to the second of these properties. PMID:5315358

The Moderating Effect of Health-Improving Workplace Environment on Promoting Physical Activity in White-Collar Employees: A Multi-Site Longitudinal Study Using Multi-Level Structural Equation Modeling.

PubMed

Watanabe, Kazuhiro; Otsuka, Yasumasa; Shimazu, Akihito; Kawakami, Norito

2016-02-01

This longitudinal study aimed to investigate the moderating effect of health-improving workplace environment on relationships between physical activity, self-efficacy, and psychological distress. Data were collected from 16 worksites and 129 employees at two time-points. Health-improving workplace environment was measured using the Japanese version of the Environmental Assessment Tool. Physical activity, self-efficacy, and psychological distress were also measured. Multi-level structural equation modeling was used to investigate the moderating effect of health-improving workplace environment on relationships between psychological distress, self-efficacy, and physical activity. Psychological distress was negatively associated with physical activity via low self-efficacy. Physical activity was negatively related to psychological distress. Physical activity/fitness facilities in the work environment exaggerated the positive relationship between self-efficacy and physical activity. Physical activity/fitness facilities in the workplace may promote employees' physical activity.

Synthesis and Structure activity relationships of EGCG Analogues, A Recently Identified Hsp90 Inhibitor

PubMed Central

Khandelwal, Anuj; Hall, Jessica

2014-01-01

Epigallocatechin-3-gallate (EGCG), the principal polyphenol isolated from green tea, was recently shown to inhibit Hsp90, however structure-activity relationships for this natural product have not yet been produced. Herein, we report the synthesis and biological evaluation of EGCG analogues to establish structure-activity relationships between EGCG and Hsp90. All four rings as well as the linker connecting the C- and the D-rings were systematically investigated, which led to the discovery of compounds that inhibit Hs90 and display improvement in efficacy over EGCG. Anti-proliferative activity of all the analogues was determined against MCF-7 and SKBr3 cell lines and Hsp90 inhibitory activity of four most potent analogues was further evaluated by western blot analyses and degradation of Hsp90-dependent client proteins. Prenyl substituted aryl ester of 3,5-dihydroxychroman-3-ol ring system was identified as novel scaffold that exhibit Hsp90 inhibitory activity. PMID:23834230

Development of structural model of adaptive training complex in ergatic systems for professional use

NASA Astrophysics Data System (ADS)

Obukhov, A. D.; Dedov, D. L.; Arkhipov, A. E.

2018-03-01

The article considers the structural model of the adaptive training complex (ATC), which reflects the interrelations between the hardware, software and mathematical model of ATC and describes the processes in this subject area. The description of the main components of software and hardware complex, their interaction and functioning within the common system are given. Also the article scrutinizers a brief description of mathematical models of personnel activity, a technical system and influences, the interactions of which formalize the regularities of ATC functioning. The studies of main objects of training complexes and connections between them will make it possible to realize practical implementation of ATC in ergatic systems for professional use.

Specifications for Thesaurus Software.

ERIC Educational Resources Information Center

Milstead, Jessica L.

1991-01-01

Presents specifications for software that is designed to support manual development and maintenance of information retrieval thesauri. Evaluation of existing software and design of custom software is discussed, requirements for integration with larger systems and for the user interface are described, and relationships among terms are discussed.…

Structure-anti-MRSA activity relationship of macrocyclic bis(bibenzyl) derivatives.

PubMed

Sawada, Hiromi; Onoda, Kenji; Morita, Daichi; Ishitsubo, Erika; Matsuno, Kenji; Tokiwa, Hiroaki; Kuroda, Teruo; Miyachi, Hiroyuki

2013-12-15

We synthesized a series of macrocyclic bis(bibenzyl) derivatives, including riccardin-, isoplagiochin- and marchantin-class structures, and evaluated their antibacterial activity towards methicillin-resistant Staphylococcus aureus (anti-MRSA activity). The structure-activity relationships and the results of molecular dynamics simulations indicated that bis(bibenzyl)s with potent anti-MRSA activity commonly have a 4-hydroxyl group at the D-benzene ring and a 2-hydroxyl group at the C-benzene ring in the hydrophilic part of the molecule, and an unsubstituted phenoxyphenyl group in the hydrophobic part of the molecule containing the A-B-benzene rings. Pharmacological characterization of the bis(bibenzyl) derivatives and 2-phenoxyphenol fragment 25, previously proposed as the minimum structure of riccardin C 1 for anti-MRSA activity, indicated that they have different action mechanisms: the bis(bibenzyl)s are bactericidal, while 25 is bacteriostatic, showing only weak bactericidal activity. Copyright © 2013 Elsevier Ltd. All rights reserved.

TOWARDS REFINED USE OF TOXICITY DATA IN ...

EPA Pesticide Factsheets

In 2003, an International Life Sciences Institute (ILSI) Working Group examined the potential of statistically based structure-activity relationship (SAR) models for use in screening environmental contaminants for possible developmental toxicants. In 2003, an International Life Sciences Institute (ILSI) Working Group examined the potential of statistically based structure-activity relationship (SAR) models for use in screening environmental contaminants for possible developmental toxicants.

Structure-activity relationships of rationally designed AMACR 1A inhibitors.

PubMed

Yevglevskis, Maksims; Lee, Guat L; Nathubhai, Amit; Petrova, Yoana D; James, Tony D; Threadgill, Michael D; Woodman, Timothy J; Lloyd, Matthew D

2018-04-30

α-Methylacyl-CoA racemase (AMACR; P504S) is a promising novel drug target for prostate and other cancers. Assaying enzyme activity is difficult due to the reversibility of the 'racemisation' reaction and the difficulties in the separation of epimeric products; consequently few inhibitors have been described and no structure-activity relationship study has been performed. This paper describes the first structure-activity relationship study, in which a series of 23 known and potential rational AMACR inhibitors were evaluated. AMACR was potently inhibited (IC 50  = 400-750 nM) by ibuprofenoyl-CoA and derivatives. Potency was positively correlated with inhibitor lipophilicity. AMACR was also inhibited by straight-chain and branched-chain acyl-CoA esters, with potency positively correlating with inhibitor lipophilicity. 2-Methyldecanoyl-CoAs were ca. 3-fold more potent inhibitors than decanoyl-CoA, demonstrating the importance of the 2-methyl group for effective inhibition. Elimination substrates and compounds with modified acyl-CoA cores were also investigated, and shown to be potent inhibitors. These results are the first to demonstrate structure-activity relationships of rational AMACR inhibitors and that potency can be predicted by acyl-CoA lipophilicity. The study also demonstrates the utility of the colorimetric assay for thorough inhibitor characterisation. Copyright © 2018 Elsevier Inc. All rights reserved.

Artificial intelligence approaches to software engineering

NASA Technical Reports Server (NTRS)

Johannes, James D.; Macdonald, James R.

1988-01-01

Artificial intelligence approaches to software engineering are examined. The software development life cycle is a sequence of not so well-defined phases. Improved techniques for developing systems have been formulated over the past 15 years, but pressure continues to attempt to reduce current costs. Software development technology seems to be standing still. The primary objective of the knowledge-based approach to software development presented in this paper is to avoid problem areas that lead to schedule slippages, cost overruns, or software products that fall short of their desired goals. Identifying and resolving software problems early, often in the phase in which they first occur, has been shown to contribute significantly to reducing risks in software development. Software development is not a mechanical process but a basic human activity. It requires clear thinking, work, and rework to be successful. The artificial intelligence approaches to software engineering presented support the software development life cycle through the use of software development techniques and methodologies in terms of changing current practices and methods. These should be replaced by better techniques that that improve the process of of software development and the quality of the resulting products. The software development process can be structured into well-defined steps, of which the interfaces are standardized, supported and checked by automated procedures that provide error detection, production of the documentation and ultimately support the actual design of complex programs.

Structure-Activity Relationships for in vitro Diuretic Activity of CAP2b in the Housefly

DTIC Science & Technology

2007-01-01

p e p t i d e s 2 8 ( 2 0 0 7 ) 5 7 – 6 1Structure-activity relationships for in vitro diuretic activity of CAP2b in the housefly Ronald J. Nachman a...the peptide Manse-CAP2b (pELYAFPRV-NH2) were assayed for diuretic activity on Malpighian tubules of the housefly Musca domestica (M. domestica). The C...required the C-terminal heptapeptide, which was equipotent with the most active of the native housefly CAP2b peptides. Replacement of Arg7 and Val8 with

Activites to Support and Assess Student Understanding of Earth Data

NASA Astrophysics Data System (ADS)

Prothero, W. A.; Regev, J.

2004-12-01

In order to use data effectively, learners must construct a mental model that allows them to understand and express spatial relationships in data, relationships between different data types, and relationships between the data and a theoretical model. Another important skill is the ability to identify gross patterns and distinguish them from details that may require increasingly sophisticated models. Students must also be able to express their understanding, both to help them frame their understanding for themselves, and for assessment purposes. Research in learning unequivocally shows that writing about a subject increases understanding of that subject. In UCSB's general education oceanography class, a series of increasingly demanding activities culminates in two science papers that use earth data. These activities are: 1) homework problems, 2) in-class short writing activities, 3) lab section exploration activities and presentations, and 4) the science paper. The subjects of the two papers are: Plate Tectonics and Ocean and Climate. Each student is a member of a group that adopts a country and must relate their paper to the environment of their country. Data are accessed using the "Our Dynamic Planet" and "Global Ocean Data Viewer" (GLODV) CD's. These are integrated into EarthEd Online, a software package which supports online writing, review, commenting, and return to the student. It also supports auto-graded homework assignments, grade calculation, and other class management functions. The writing assignments emphasize the construction of a scientific argument. This process is explained explicitly, requiring statements that: 1) include an observation or description of an observation (e.g. elevation profiles, quakes), 2) name features based on the observation (e.g. trench, ridge), 3) describe of features (e.g. trends NW, xxxkm long), 4) describe relationships between features (e.g. quakes are parallel to trench), 5) describe a model or theory (e.g. cartoon type representation of a subduction zone), and 6) describe the relationship between the model/theory and the data. Students generate and select data representations with the appropriate data display software, which seamlessly uploads each generated image to the student's personal storage area (on the class server). There they are available to be linked to the writing text. The assignment is "handed in" online, where it is commented, graded according to a rubric, and returned. Students rate the writing assignment as one of the most effective activities that contributes to their learning in the course.

On-Line Real-Time Management Information Systems and Their Impact Upon User Personnel and Organizational Structure in Aviation Maintenance Activities.

DTIC Science & Technology

1979-12-01

the functional management level, a real-time production con- trol system and an order processing system at the operational level. SIDMS was designed...at any one time. 26 An overview of the major software systems in operation is listed below: a. Major Software Systems: Order processing system e Order ... processing for the supply support center/AWP locker. e Order processing for the airwing squadron material controls. e Order processing for the IMA

Conceptual Model for Basement and Surface Structure Relationships in an Oblique Collision, Sawtooth Range, MT

NASA Astrophysics Data System (ADS)

Palu, J. M.; Burberry, C. M.

2014-12-01

The reactivation potential of pre-existing basement structures affects the geometry of subsequent deformation structures. A conceptual model depicting the results of these interactions can be applied to multiple fold-thrust systems and lead to valuable deformation predictions. These predictions include the potential for hydrocarbon traps or seismic risk in an actively deforming area. The Sawtooth Range, Montana, has been used as a study area. A model for the development of structures close to the Augusta Syncline in the Sawtooth Range is being developed using: 1) an ArcGIS map of the basement structures of the belt based on analysis of geophysical data indicating gravity anomalies and aeromagnetic lineations, seismic data indicating deformation structures, and well logs for establishing lithologies, previously collected by others and 2) an ArcGIS map of the surface deformation structures of the belt based on interpretation of remote sensing images and verification through the collection of surface field data indicating stress directions and age relationships, resulting in a conceptual model based on the understanding of the interaction of the two previous maps including statistical correlations of data and development of balanced cross-sections using Midland Valley's 2D/3D Move software. An analysis of the model will then indicate viable deformation paths where prominent basement structures influenced subsequently developed deformation structures and reactivated faults. Preliminary results indicate that the change in orientation of thrust faults observed in the Sawtooth Range, from a NNW-SSE orientation near the Gibson Reservoir to a WNW-ESE trend near Haystack Butte correlates with pre-existing deformation structures lying within the Great Falls Tectonic Zone. The Scapegoat-Bannatyne trend appears to be responsible for this orientation change and rather than being a single feature, may be composed of up to 4 NE-SW oriented basement strike-slip faults. This indicates that the pre-existing basement features have a profound effect on the geometry of the later deformation. This conceptual model can also be applied to other deformed belts to provide a prediction for the potential hydrocarbon trap locations of the belt as well as their seismic risk.

The software architecture of the camera for the ASTRI SST-2M prototype for the Cherenkov Telescope Array

NASA Astrophysics Data System (ADS)

Sangiorgi, Pierluca; Capalbi, Milvia; Gimenes, Renato; La Rosa, Giovanni; Russo, Francesco; Segreto, Alberto; Sottile, Giuseppe; Catalano, Osvaldo

2016-07-01

The purpose of this contribution is to present the current status of the software architecture of the ASTRI SST-2M Cherenkov Camera. The ASTRI SST-2M telescope is an end-to-end prototype for the Small Size Telescope of the Cherenkov Telescope Array. The ASTRI camera is an innovative instrument based on SiPM detectors and has several internal hardware components. In this contribution we will give a brief description of the hardware components of the camera of the ASTRI SST-2M prototype and of their interconnections. Then we will present the outcome of the software architectural design process that we carried out in order to identify the main structural components of the camera software system and the relationships among them. We will analyze the architectural model that describes how the camera software is organized as a set of communicating blocks. Finally, we will show where these blocks are deployed in the hardware components and how they interact. We will describe in some detail, the physical communication ports and external ancillary devices management, the high precision time-tag management, the fast data collection and the fast data exchange between different camera subsystems, and the interfacing with the external systems.

A conceptual model for megaprogramming

NASA Technical Reports Server (NTRS)

Tracz, Will

1990-01-01

Megaprogramming is component-based software engineering and life-cycle management. Magaprogramming and its relationship to other research initiatives (common prototyping system/common prototyping language, domain specific software architectures, and software understanding) are analyzed. The desirable attributes of megaprogramming software components are identified and a software development model and resulting prototype megaprogramming system (library interconnection language extended by annotated Ada) are described.

Structure-Activity Relationships of 33 Piperidines as Toxicants Against Female Adults of Aedes aegypti (Diptera: Culicidae)

DTIC Science & Technology

2007-03-01

alkaloid piperine and 12 syn- thetic derivatives have been evaluated against epimas- tigote and amastigote forms of the protozoan parasite Trypanosoma...O. Kris- tiansen, P. Maienfisch, A. Pascual, and A. Rindlisbacher. 2001. Synthesis and structure-activity relationships of benzophenone hydrazone...Am. J. Trop. Med. Hyg. 22: 124Ð 129. Creemer, L. C., H. A. Kirst, J.W. Paschal, and T. V.Worden. 2000. Synthesis and insecticidal activity of spinosyn

Research and Development of Rapid Design Systems for Aerospace Structure

NASA Technical Reports Server (NTRS)

Schaeffer, Harry G.

1999-01-01

This report describes the results of research activities associated with the development of rapid design systems for aerospace structures in support of the Intelligent Synthesis Environment (ISE). The specific subsystems investigated were the interface between model assembly and analysis; and, the high performance NASA GPS equation solver software system in the Windows NT environment on low cost high-performance PCs.

GirlPOWER! Strengthening Mentoring Relationships through a Structured, Gender-Specific Program

ERIC Educational Resources Information Center

Pryce, Julia M.; Silverthorn, Naida; Sanchez, Bernadette; DuBois, David L.

2010-01-01

The authors examine GirlPOWER! an innovative program that uses structure and group-based activities to enhance one-to-one mentoring relationships for young adolescent girls from the perspective of the focus, purpose, and authorship dimensions of mentoring relationships that Karcher and Nakkula described. The discussion draws on several sources of…

UV-vis degradation of α-tocopherol in a model system and in a cosmetic emulsion-Structural elucidation of photoproducts and toxicological consequences.

PubMed

De Vaugelade, Ségolène; Nicol, Edith; Vujovic, Svetlana; Bourcier, Sophie; Pirnay, Stéphane; Bouchonnet, Stéphane

2017-09-29

The UV-vis photodegradation of α-tocopherol was investigated in a model system and in a cosmetic emulsion. Both gas chromatography coupled with tandem mass spectrometry (GC-MS/MS) and high performance liquid chromatography coupled with ultrahigh resolution Fourier transform ion cyclotron resonance mass spectrometry (LC-UHR-MS) were used for photoproducts structural identification. Nine photoproduct families were detected and identified based on their mass spectra and additional experiments with α-tocopherol-d 9 ; phototransformation mechanisms were postulated to rationalize their formation under irradiation. In silico QSAR (Quantitative Structure Activity Relationship) toxicity predictions were conducted with the Toxicity Estimation Software Tool (T.E.S.T.). Low oral rat LD50 values of 466.78mgkg -1 and 467.9mgkg -1 were predicted for some photoproducts, indicating a potential toxicity more than 10 times greater that of α-tocopherol (5742.54mgkg -1 ). In vitro assays on Vibrio fischeri bacteria showed that the global ecotoxicity of the α-tocopherol solution significantly increases with irradiation time. One identified product should contribute to this ecotoxicity enhancement since in silico estimations for D. magna provide a LC50 value 4 times lower than that of the parent molecule. Copyright © 2017. Published by Elsevier B.V.

Use of read-across and computer-based predictive analysis for the safety assessment of PEG cocamines.

PubMed

Skare, Julie A; Blackburn, Karen; Wu, Shengde; Re, Thomas A; Duche, Daniel; Ringeissen, Stephanie; Bjerke, Donald L; Srinivasan, Viny; Eisenmann, Carol

2015-04-01

In the European Union animal testing has been eliminated for cosmetic ingredients while the US Cosmetic Ingredient Review Expert Panel may request data from animal studies. The use of read-across and predictive toxicology provides a path for filling data gaps without additional animal testing. The PEG cocamines are tertiary amines with an alkyl group derived from coconut fatty acids and two PEG chains of varying length. Toxicology data gaps for the PEG cocamines can be addressed by read-across based on structure-activity relationship using the framework described by Wu et al. (2010) for identifying suitable structural analogs. Data for structural analogs supports the conclusion that the PEG cocamines are non-genotoxic and not expected to exhibit systemic or developmental/reproductive toxicity with use in cosmetics. Due to lack of reliable dermal sensitization data for suitable analogs, this endpoint was addressed using predictive software (TIMES SS) as a first step (Laboratory of Mathematical Chemistry). The prediction for PEG cocamines was the same as that for PEGs, which have been concluded to not present a significant concern for dermal sensitization. This evaluation for PEG cocamines demonstrates the utility of read-across and predictive toxicology tools to assess the safety of cosmetic ingredients. Copyright © 2015 Elsevier Inc. All rights reserved.

Active Wireless System for Structural Health Monitoring Applications.

PubMed

Perera, Ricardo; Pérez, Alberto; García-Diéguez, Marta; Zapico-Valle, José Luis

2017-12-11

The use of wireless sensors in Structural Health Monitoring (SHM) has increased significantly in the last years. Piezoelectric-based lead zirconium titanate (PZT) sensors have been on the rise in SHM due to their superior sensing abilities. They are applicable in different technologies such as electromechanical impedance (EMI)-based SHM. This work develops a flexible wireless smart sensor (WSS) framework based on the EMI method using active sensors for full-scale and autonomous SHM. In contrast to passive sensors, the self-sensing properties of the PZTs allow interrogating with or exciting a structure when desired. The system integrates the necessary software and hardware within a service-oriented architecture approach able to provide in a modular way the services suitable to satisfy the key requirements of a WSS. The framework developed in this work has been validated on different experimental applications. Initially, the reliability of the EMI method when carried out with the proposed wireless sensor system is evaluated by comparison with the wireless counterpart. Afterwards, the performance of the system is evaluated in terms of software stability and reliability of functioning.

Investigation of habitual pitch during free play activities for preschool-aged children.

PubMed

Chen, Yang; Kimelman, Mikael D Z; Micco, Katie

2009-01-01

This study is designed to compare the habitual pitch measured in two different speech activities (free play activity and traditionally used structured speech activity) for normally developing preschool-aged children to explore to what extent preschoolers vary their vocal pitch among different speech environments. Habitual pitch measurements were conducted for 10 normally developing children (2 boys, 8 girls) between the ages of 31 months and 71 months during two different activities: (1) free play; and (2) structured speech. Speech samples were recorded using a throat microphone connected with a wireless transmitter in both activities. The habitual pitch (in Hz) was measured for all collected speech samples by using voice analysis software (Real-Time Pitch). Significantly higher habitual pitch is found during free play in contrast to structured speech activities. In addition, there is no showing of significant difference of habitual pitch elicited across a variety of structured speech activities. Findings suggest that the vocal usage of preschoolers appears to be more effortful during free play than during structured activities. It is recommended that a comprehensive evaluation for young children's voice needs to be based on the speech/voice samples collected from both free play and structured activities.

Monitoring software development through dynamic variables

NASA Technical Reports Server (NTRS)

Doerflinger, Carl W.; Basili, Victor R.

1983-01-01

Research conducted by the Software Engineering Laboratory (SEL) on the use of dynamic variables as a tool to monitor software development is described. Project independent measures which may be used in a management tool for monitoring software development are identified. Several FORTRAN projects with similar profiles are examined. The staff was experienced in developing these types of projects. The projects developed serve similar functions. Because these projects are similar some underlying relationships exist that are invariant between projects. These relationships, once well defined, may be used to compare the development of different projects to determine whether they are evolving the same way previous projects in this environment evolved.

Redox properties of structural Fe in clay minerals: 3. Relationships between smectite redox and structural properties.

PubMed

Gorski, Christopher A; Klüpfel, Laura E; Voegelin, Andreas; Sander, Michael; Hofstetter, Thomas B

2013-01-01

Structural Fe in clay minerals is an important redox-active species in many pristine and contaminated environments as well as in engineered systems. Understanding the extent and kinetics of redox reactions involving Fe-bearing clay minerals has been challenging due to the inability to relate structural Fe(2+)/Fe(total) fractions to fundamental redox properties, such as reduction potentials (EH). Here, we overcame this challenge by using mediated electrochemical reduction (MER) and oxidation (MEO) to characterize the fraction of redox-active structural Fe (Fe(2+)/Fe(total)) in smectites over a wide range of applied EH-values (-0.6 V to +0.6 V). We examined Fe(2+)/Fe(total )- EH relationships of four natural Fe-bearing smectites (SWy-2, SWa-1, NAu-1, NAu-2) in their native, reduced, and reoxidized states and compared our measurements with spectroscopic observations and a suite of mineralogical properties. All smectites exhibited unique Fe(2+)/Fe(total) - EH relationships, were redox active over wide EH ranges, and underwent irreversible electron transfer induced structural changes that were observable with X-ray absorption spectroscopy. Variations among the smectite Fe(2+)/Fe(total) - EH relationships correlated well with both bulk and molecular-scale properties, including Fe(total) content, layer charge, and quadrupole splitting values, suggesting that multiple structural parameters determined the redox properties of smectites. The Fe(2+)/Fe(total) - EH relationships developed for these four commonly studied clay minerals may be applied to future studies interested in relating the extent of structural Fe reduction or oxidation to EH-values.

Supervised Semi-Automated Data Analysis Software for Gas Chromatography / Differential Mobility Spectrometry (GC/DMS) Metabolomics Applications.

PubMed

Peirano, Daniel J; Pasamontes, Alberto; Davis, Cristina E

2016-09-01

Modern differential mobility spectrometers (DMS) produce complex and multi-dimensional data streams that allow for near-real-time or post-hoc chemical detection for a variety of applications. An active area of interest for this technology is metabolite monitoring for biological applications, and these data sets regularly have unique technical and data analysis end user requirements. While there are initial publications on how investigators have individually processed and analyzed their DMS metabolomic data, there are no user-ready commercial or open source software packages that are easily used for this purpose. We have created custom software uniquely suited to analyze gas chromatograph / differential mobility spectrometry (GC/DMS) data from biological sources. Here we explain the implementation of the software, describe the user features that are available, and provide an example of how this software functions using a previously-published data set. The software is compatible with many commercial or home-made DMS systems. Because the software is versatile, it can also potentially be used for other similarly structured data sets, such as GC/GC and other IMS modalities.

Top down, bottom up structured programming and program structuring

NASA Technical Reports Server (NTRS)

Hamilton, M.; Zeldin, S.

1972-01-01

New design and programming techniques for shuttle software. Based on previous Apollo experience, recommendations are made to apply top-down structured programming techniques to shuttle software. New software verification techniques for large software systems are recommended. HAL, the higher order language selected for the shuttle flight code, is discussed and found to be adequate for implementing these techniques. Recommendations are made to apply the workable combination of top-down, bottom-up methods in the management of shuttle software. Program structuring is discussed relevant to both programming and management techniques.

PLS-based quantitative structure-activity relationship for substituted benzamides of clebopride type. Application of experimental design in drug design.

PubMed

Norinder, U; Högberg, T

1992-04-01

The advantageous approach of using an experimentally designed training set as the basis for establishing a quantitative structure-activity relationship with good predictive capability is described. The training set was selected from a fractional factorial design scheme based on a principal component description of physico-chemical parameters of aromatic substituents. The derived model successfully predicts the activities of additional substituted benzamides of 6-methoxy-N-(4-piperidyl)salicylamide type. The major influence on activity of the 3-substituent is demonstrated.

Structure-activity relationships of tetramethylpiperidine-substituted phenazines against Mycobacterium leprae in vitro.

PubMed Central

Franzblau, S G; White, K E; O'Sullivan, J F

1989-01-01

In a previous study of structure-activity relationships of selected phenazines against Mycobacterium leprae in vitro, compounds containing a 2,2,6,6-tetramethylpiperidine substitution at the imino nitrogen were most active. Therefore, the effect of substitution at the para positions of the phenyl and anilino groups in tetramethylpiperidine-substituted phenazines was assessed. As determined by radiorespirometry, activity in ascending order was observed in compounds substituted with hydrogens or fluorines, ethoxy groups, methyl groups, chlorines, and bromines and correlated with partition coefficients in octanol-water. PMID:2692516

Discovery of imidazo[1,2-b]pyridazine derivatives as IKKbeta inhibitors. Part 1: Hit-to-lead study and structure-activity relationship.

PubMed

Shimizu, Hiroki; Tanaka, Shinji; Toki, Tadashi; Yasumatsu, Isao; Akimoto, Toshihiko; Morishita, Kaoru; Yamasaki, Tomonori; Yasukochi, Takanori; Iimura, Shin

2010-09-01

Imidazo[1,2-b]pyridazine derivatives from high-throughput screening were developed as IKKbeta inhibitors. By the optimization of the 3- and 6-position of imidazo[1,2-b]pyridazine scaffold, cell-free IKKbeta inhibitory activity and TNFalpha inhibitory activity in THP-1 cell increased. Also, these compounds showed high kinase selectivity. The structure-activity relationship was revealed and the interaction model of imidazo[1,2-b]pyridazine compounds with IKKbeta was constructed. Copyright 2010. Published by Elsevier Ltd.

Java RMI Software Technology for the Payload Planning System of the International Space Station

NASA Technical Reports Server (NTRS)

Bryant, Barrett R.

1999-01-01

The Payload Planning System is for experiment planning on the International Space Station. The planning process has a number of different aspects which need to be stored in a database which is then used to generate reports on the planning process in a variety of formats. This process is currently structured as a 3-tier client/server software architecture comprised of a Java applet at the front end, a Java server in the middle, and an Oracle database in the third tier. This system presently uses CGI, the Common Gateway Interface, to communicate between the user-interface and server tiers and Active Data Objects (ADO) to communicate between the server and database tiers. This project investigated other methods and tools for performing the communications between the three tiers of the current system so that both the system performance and software development time could be improved. We specifically found that for the hardware and software platforms that PPS is required to run on, the best solution is to use Java Remote Method Invocation (RMI) for communication between the client and server and SQLJ (Structured Query Language for Java) for server interaction with the database. Prototype implementations showed that RMI combined with SQLJ significantly improved performance and also greatly facilitated construction of the communication software.

Engineering and Software Engineering

NASA Astrophysics Data System (ADS)

Jackson, Michael

The phrase ‘software engineering' has many meanings. One central meaning is the reliable development of dependable computer-based systems, especially those for critical applications. This is not a solved problem. Failures in software development have played a large part in many fatalities and in huge economic losses. While some of these failures may be attributable to programming errors in the narrowest sense—a program's failure to satisfy a given formal specification—there is good reason to think that most of them have other roots. These roots are located in the problem of software engineering rather than in the problem of program correctness. The famous 1968 conference was motivated by the belief that software development should be based on “the types of theoretical foundations and practical disciplines that are traditional in the established branches of engineering.” Yet after forty years of currency the phrase ‘software engineering' still denotes no more than a vague and largely unfulfilled aspiration. Two major causes of this disappointment are immediately clear. First, too many areas of software development are inadequately specialised, and consequently have not developed the repertoires of normal designs that are the indispensable basis of reliable engineering success. Second, the relationship between structural design and formal analytical techniques for software has rarely been one of fruitful synergy: too often it has defined a boundary between competing dogmas, at which mutual distrust and incomprehension deprive both sides of advantages that should be within their grasp. This paper discusses these causes and their effects. Whether the common practice of software development will eventually satisfy the broad aspiration of 1968 is hard to predict; but an understanding of past failure is surely a prerequisite of future success.

3-cyanoindole-based inhibitors of inosine monophosphate dehydrogenase: synthesis and initial structure-activity relationships.

PubMed

Dhar, T G Murali; Shen, Zhongqi; Gu, Henry H; Chen, Ping; Norris, Derek; Watterson, Scott H; Ballentine, Shelley K; Fleener, Catherine A; Rouleau, Katherine A; Barrish, Joel C; Townsend, Robert; Hollenbaugh, Diane L; Iwanowicz, Edwin J

2003-10-20

A series of novel small molecule inhibitors of inosine monophosphate dehydrogenase (IMPDH), based upon a 3-cyanoindole core, were explored. IMPDH catalyzes the rate determining step in guanine nucleotide biosynthesis and is a target for anticancer, immunosuppressive and antiviral therapy. The synthesis and the structure-activity relationships (SAR), derived from in vitro studies, for this new series of inhibitors is given.

A Novel Survey to Examine the Relationship between Health IT Adoption and Nurse-Physician Communication.

PubMed

Holmgren, A Jay; Pfeifer, Eric; Manojlovich, Milisa; Adler-Milstein, Julia

2016-12-21

As EHR adoption in US hospitals becomes ubiquitous, a wide range of IT options are theoretically available to facilitate physician-nurse communication, but we know little about the adoption rate of specific technologies or the impact of their use. To measure adoption of hardware, software, and telephony relevant to nurse-physician communication in US hospitals. To assess the relationship between non-IT communication practices and hardware, software, and telephony adoption. To identify hospital characteristics associated with greater adoption of hardware, software, telephony, and non-IT communication practices. We conducted a survey of 105 hospitals in the National Nursing Practice Network. The survey captured adoption of hardware, software, and telephony to support nurse-physician communication, along with non-IT communication practices. We calculated descriptive statistics and then created four indices, one for each category, by scoring degree of adoption of technologies or practices within each category. Next, we examined correlations between the three technology indices and the non-IT communication practices index. We used multivariate OLS regression to assess whether certain types of hospitals had higher index scores. The majority of hospitals surveyed have a range of hardware, software, and telephony tools available to support nurse-physician communication; we found substantial heterogeneity across hospitals in non-IT communication practices. More intensive non-IT communication was associated with greater adoption of software (r=0.31, p=0.01), but was not correlated with hardware or telephony. Medium-sized hospitals had lower adoption of software (r =-1.14,p=0.04) in comparison to small hospitals, while federally-owned hospitals had lower software (r=-2.57, p=0.02) and hardware adoption (r=-1.63, p=0.01). The positive relationship between non-IT communication and level of software adoption suggests that there is a complementary, rather than substitutive, relationship. Our results suggest that some technologies with the potential to further enhance communication, such as CPOE and secure messaging, are not being utilized to their full potential in many hospitals.

Modeling strategic use of human computer interfaces with novel hidden Markov models

PubMed Central

Mariano, Laura J.; Poore, Joshua C.; Krum, David M.; Schwartz, Jana L.; Coskren, William D.; Jones, Eric M.

2015-01-01

Immersive software tools are virtual environments designed to give their users an augmented view of real-world data and ways of manipulating that data. As virtual environments, every action users make while interacting with these tools can be carefully logged, as can the state of the software and the information it presents to the user, giving these actions context. This data provides a high-resolution lens through which dynamic cognitive and behavioral processes can be viewed. In this report, we describe new methods for the analysis and interpretation of such data, utilizing a novel implementation of the Beta Process Hidden Markov Model (BP-HMM) for analysis of software activity logs. We further report the results of a preliminary study designed to establish the validity of our modeling approach. A group of 20 participants were asked to play a simple computer game, instrumented to log every interaction with the interface. Participants had no previous experience with the game's functionality or rules, so the activity logs collected during their naïve interactions capture patterns of exploratory behavior and skill acquisition as they attempted to learn the rules of the game. Pre- and post-task questionnaires probed for self-reported styles of problem solving, as well as task engagement, difficulty, and workload. We jointly modeled the activity log sequences collected from all participants using the BP-HMM approach, identifying a global library of activity patterns representative of the collective behavior of all the participants. Analyses show systematic relationships between both pre- and post-task questionnaires, self-reported approaches to analytic problem solving, and metrics extracted from the BP-HMM decomposition. Overall, we find that this novel approach to decomposing unstructured behavioral data within software environments provides a sensible means for understanding how users learn to integrate software functionality for strategic task pursuit. PMID:26191026

Studies of structure-activity relationship on plant polyphenol-induced suppression of human liver cancer cells.

PubMed

Loa, Jacky; Chow, Pierce; Zhang, Kai

2009-05-01

To study anticancer activities of 68 plant polyphenols with different backbone structures and various substitutions and to analyze the structure-activity relationships. Antiproliferative activity of 68 plant polyphenols on human liver cancer cells were screened by the 3-[4,5-dimethylthiazol-2yl]-2,5-diphenyltetrazolium bromide method. Structure-activity relationships were analyzed by comparison of their activities with selected structures. Cell cycle progression was assayed by flow cytometry analysis and apoptosis was analyzed by DNA fragment assay. Based on their backbone structures, 68 polyphenols were sub-classed to flavonoids (chalcones, flavanones, flavones and isoflavones), chromones and coumarins. The order of their potency to suppress the human liver cancer cells is chalcones > flavones > chromones > isoflavones > flavanones > coumarins. Chalcones comprise the most potent group with IC(50) values ranging from 21.69 to 197 microM. Top nine most potent chalcones in the group have hydroxylation at 2'-carbon position in B-ring. Flavones ranked second in their potencies. Quercetin, 4-hydroxyflavone and luteolin are three hydroxyflavones with highest potencies in this group. Their IC(50) values are 30.81, 39.29 and 71.17 microM, respectively. Chromones, isoflavones, flavanones and coumarins showed much lower potencies when compared to the first two groups with IC(50) ranges of 61 to >400, 131 to >400, 138 to >400 and 360.85 to >400 microM, respectively. In mechanistic studies, the most potent chalcone, 2,2'-dihydroxychalcone could induce G2/M arrest and then apoptosis of the cancer cells. An analysis of structure-activity relationship showed that following structures are required for their inhibitory potencies on human liver cancer cells: (1) of the six sub-classes of the polyphenols tested, the unique backbone structure of chalcones with a open C-ring; (2) within the chalcone group, hydroxyl substitution at 2'-carbon of B-ring; (3) hydroxyl substitution at 3'-carbon in B-ring of flavones. However, some other structures were found to decrease their potencies: e.g. substitutions by sugar moieties in flavones. These data are valuable for design and modification of new polyphenols, which could be potential antiproliferative agents of cancer cells.

OPERA models for predicting physicochemical properties and environmental fate endpoints.

PubMed

Mansouri, Kamel; Grulke, Chris M; Judson, Richard S; Williams, Antony J

2018-03-08

The collection of chemical structure information and associated experimental data for quantitative structure-activity/property relationship (QSAR/QSPR) modeling is facilitated by an increasing number of public databases containing large amounts of useful data. However, the performance of QSAR models highly depends on the quality of the data and modeling methodology used. This study aims to develop robust QSAR/QSPR models for chemical properties of environmental interest that can be used for regulatory purposes. This study primarily uses data from the publicly available PHYSPROP database consisting of a set of 13 common physicochemical and environmental fate properties. These datasets have undergone extensive curation using an automated workflow to select only high-quality data, and the chemical structures were standardized prior to calculation of the molecular descriptors. The modeling procedure was developed based on the five Organization for Economic Cooperation and Development (OECD) principles for QSAR models. A weighted k-nearest neighbor approach was adopted using a minimum number of required descriptors calculated using PaDEL, an open-source software. The genetic algorithms selected only the most pertinent and mechanistically interpretable descriptors (2-15, with an average of 11 descriptors). The sizes of the modeled datasets varied from 150 chemicals for biodegradability half-life to 14,050 chemicals for logP, with an average of 3222 chemicals across all endpoints. The optimal models were built on randomly selected training sets (75%) and validated using fivefold cross-validation (CV) and test sets (25%). The CV Q 2 of the models varied from 0.72 to 0.95, with an average of 0.86 and an R 2 test value from 0.71 to 0.96, with an average of 0.82. Modeling and performance details are described in QSAR model reporting format and were validated by the European Commission's Joint Research Center to be OECD compliant. All models are freely available as an open-source, command-line application called OPEn structure-activity/property Relationship App (OPERA). OPERA models were applied to more than 750,000 chemicals to produce freely available predicted data on the U.S. Environmental Protection Agency's CompTox Chemistry Dashboard.

Three-dimensional representations of salt-dome margins at four active strategic petroleum reserve sites.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Rautman, Christopher Arthur; Stein, Joshua S.

2003-01-01

Existing paper-based site characterization models of salt domes at the four active U.S. Strategic Petroleum Reserve sites have been converted to digital format and visualized using modern computer software. The four sites are the Bayou Choctaw dome in Iberville Parish, Louisiana; the Big Hill dome in Jefferson County, Texas; the Bryan Mound dome in Brazoria County, Texas; and the West Hackberry dome in Cameron Parish, Louisiana. A new modeling algorithm has been developed to overcome limitations of many standard geological modeling software packages in order to deal with structurally overhanging salt margins that are typical of many salt domes. Thismore » algorithm, and the implementing computer program, make use of the existing interpretive modeling conducted manually using professional geological judgement and presented in two dimensions in the original site characterization reports as structure contour maps on the top of salt. The algorithm makes use of concepts of finite-element meshes of general engineering usage. Although the specific implementation of the algorithm described in this report and the resulting output files are tailored to the modeling and visualization software used to construct the figures contained herein, the algorithm itself is generic and other implementations and output formats are possible. The graphical visualizations of the salt domes at the four Strategic Petroleum Reserve sites are believed to be major improvements over the previously available two-dimensional representations of the domes via conventional geologic drawings (cross sections and contour maps). Additionally, the numerical mesh files produced by this modeling activity are available for import into and display by other software routines. The mesh data are not explicitly tabulated in this report; however an electronic version in simple ASCII format is included on a PC-based compact disk.« less

Structure-activity relationship and docking studies of thiazolidinedione-type compounds with monoamine oxidase B.

PubMed

Carroll, Richard T; Dluzen, Dean E; Stinnett, Hilary; Awale, Prabha S; Funk, Max O; Geldenhuys, Werner J

2011-08-15

The neuroprotective activity of pioglitazone and rosiglitazone in the MPTP parkinsonian mouse prompted us to evaluate a set of thiazolidinedione (TZD) type compounds for monoamine oxidase A and B inhibition activity. These compounds were able to inhibit MAO-B over several log units of magnitude (82 nM to 600 μM). Initial structure-activity relationship studies identified key areas to modify the aromatic substituted TZD compounds. Primarily, substitutions on the aromatic group and the TZD nitrogen were key areas where activity was enhanced within this group of compounds. Copyright © 2011 Elsevier Ltd. All rights reserved.

Development of an artificial neural network model for risk assessment of skin sensitization using human cell line activation test, direct peptide reactivity assay, KeratinoSens™ and in silico structure alert parameter.

PubMed

Hirota, Morihiko; Ashikaga, Takao; Kouzuki, Hirokazu

2018-04-01

It is important to predict the potential of cosmetic ingredients to cause skin sensitization, and in accordance with the European Union cosmetic directive for the replacement of animal tests, several in vitro tests based on the adverse outcome pathway have been developed for hazard identification, such as the direct peptide reactivity assay, KeratinoSens™ and the human cell line activation test. Here, we describe the development of an artificial neural network (ANN) prediction model for skin sensitization risk assessment based on the integrated testing strategy concept, using direct peptide reactivity assay, KeratinoSens™, human cell line activation test and an in silico or structure alert parameter. We first investigated the relationship between published murine local lymph node assay EC3 values, which represent skin sensitization potency, and in vitro test results using a panel of about 134 chemicals for which all the required data were available. Predictions based on ANN analysis using combinations of parameters from all three in vitro tests showed a good correlation with local lymph node assay EC3 values. However, when the ANN model was applied to a testing set of 28 chemicals that had not been included in the training set, predicted EC3s were overestimated for some chemicals. Incorporation of an additional in silico or structure alert descriptor (obtained with TIMES-M or Toxtree software) in the ANN model improved the results. Our findings suggest that the ANN model based on the integrated testing strategy concept could be useful for evaluating the skin sensitization potential. Copyright © 2017 John Wiley & Sons, Ltd.

The cost of software fault tolerance

NASA Technical Reports Server (NTRS)

Migneault, G. E.

1982-01-01

The proposed use of software fault tolerance techniques as a means of reducing software costs in avionics and as a means of addressing the issue of system unreliability due to faults in software is examined. A model is developed to provide a view of the relationships among cost, redundancy, and reliability which suggests strategies for software development and maintenance which are not conventional.

Ground Software Maintenance Facility (GSMF) system manual

NASA Technical Reports Server (NTRS)

Derrig, D.; Griffith, G.

1986-01-01

The Ground Software Maintenance Facility (GSMF) is designed to support development and maintenance of spacelab ground support software. THE GSMF consists of a Perkin Elmer 3250 (Host computer) and a MITRA 125s (ATE computer), with appropriate interface devices and software to simulate the Electrical Ground Support Equipment (EGSE). This document is presented in three sections: (1) GSMF Overview; (2) Software Structure; and (3) Fault Isolation Capability. The overview contains information on hardware and software organization along with their corresponding block diagrams. The Software Structure section describes the modes of software structure including source files, link information, and database files. The Fault Isolation section describes the capabilities of the Ground Computer Interface Device, Perkin Elmer host, and MITRA ATE.

Structure-activity relationship of prenyl-substituted polyphenols from Artocarpus heterophyllus as inhibitors of melanin biosynthesis in cultured melanoma cells.

PubMed

Arung, Enos Tangke; Shimizu, Kuniyoshi; Kondo, Ryuichiro

2007-09-01

A series of prenylated, flavone-based polyphenols, compounds 1-8, were isolated from the wood of Artocarpus heterophyllus. These compounds, which have previously been shown not to inhibit tyrosinase activity, were found to be active inhibitors of the in vivo melanin biosynthesis in B16 melanoma cells, with little or no cytotoxicity. To clarify the structural requirement for inhibition, some structure-activity relationships were studied, in comparison with related compounds lacking prenyl side chains. Our experiments indicate that both prenyl and OH groups, as well as the type of substitution pattern, are crucial for the inhibition of melanin production in B16 melanoma cells.

Design, synthesis and exploring the quantitative structure-activity relationship of some antioxidant flavonoid analogues.

PubMed

Das, Sreeparna; Mitra, Indrani; Batuta, Shaikh; Niharul Alam, Md; Roy, Kunal; Begum, Naznin Ara

2014-11-01

A series of flavonoid analogues were synthesized and screened for the in vitro antioxidant activity through their ability to quench 1,1-diphenyl-2-picryl hydrazyl (DPPH) radical. The activity of these compounds, measured in comparison to the well-known standard antioxidants (29-32), their precursors (38-42) and other bioactive moieties (38-42) resembling partially the flavone skeleton was analyzed further to develop Quantitative Structure-Activity Relationship (QSAR) models using the Genetic Function Approximation (GFA) technique. Based on the essential structural requirements predicted by the QSAR models, some analogues were designed, synthesized and tested for activity. The predicted and experimental activities of these compounds were well correlated. Flavone analogue 20 was found to be the most potent antioxidant. Copyright © 2014 Elsevier Ltd. All rights reserved.

Pricing Software and Information on CD-ROM.

ERIC Educational Resources Information Center

Gibbins, Patrick

1987-01-01

Examines the relationships between purchases of optical data disk products, publishers, and software suppliers. The discussion covers current pricing strategies for optical data disk software and information products, and possible future developments in marketing and pricing. (CLB)

An experimental investigation of fault tolerant software structures in an avionics application

NASA Technical Reports Server (NTRS)

Caglayan, Alper K.; Eckhardt, Dave E., Jr.

1989-01-01

The objective of this experimental investigation is to compare the functional performance and software reliability of competing fault tolerant software structures utilizing software diversity. In this experiment, three versions of the redundancy management software for a skewed sensor array have been developed using three diverse failure detection and isolation algorithms and incorporated into various N-version, recovery block and hybrid software structures. The empirical results show that, for maximum functional performance improvement in the selected application domain, the results of diverse algorithms should be voted before being processed by multiple versions without enforced diversity. Results also suggest that when the reliability gain with an N-version structure is modest, recovery block structures are more feasible since higher reliability can be obtained using an acceptance check with a modest reliability.

The Relationship between Transformational and Transactional Leadership Styles and Innovation Commitment and Output at Commercial Software Companies

ERIC Educational Resources Information Center

Golla, Eric James

2012-01-01

The purpose of this quantitative study was to discover whether relationships exist between leadership styles and innovation commitment and innovation output at commercial software companies. The leadership styles included transformational and transactional, and the innovation variables included (a) the percentage of expenses allocated to…

2D MI-DRAGON: a new predictor for protein-ligands interactions and theoretic-experimental studies of US FDA drug-target network, oxoisoaporphine inhibitors for MAO-A and human parasite proteins.

PubMed

Prado-Prado, Francisco; García-Mera, Xerardo; Escobar, Manuel; Sobarzo-Sánchez, Eduardo; Yañez, Matilde; Riera-Fernandez, Pablo; González-Díaz, Humberto

2011-12-01

There are many pairs of possible Drug-Proteins Interactions that may take place or not (DPIs/nDPIs) between drugs with high affinity/non-affinity for different proteins. This fact makes expensive in terms of time and resources, for instance, the determination of all possible ligands-protein interactions for a single drug. In this sense, we can use Quantitative Structure-Activity Relationships (QSAR) models to carry out rational DPIs prediction. Unfortunately, almost all QSAR models predict activity against only one target. To solve this problem we can develop multi-target QSAR (mt-QSAR) models. In this work, we introduce the technique 2D MI-DRAGON a new predictor for DPIs based on two different well-known software. We use the software MARCH-INSIDE (MI) to calculate 3D structural parameters for targets and the software DRAGON was used to calculated 2D molecular descriptors all drugs showing known DPIs present in the Drug Bank (US FDA benchmark dataset). Both classes of parameters were used as input of different Artificial Neural Network (ANN) algorithms to seek an accurate non-linear mt-QSAR predictor. The best ANN model found is a Multi-Layer Perceptron (MLP) with profile MLP 21:21-31-1:1. This MLP classifies correctly 303 out of 339 DPIs (Sensitivity = 89.38%) and 480 out of 510 nDPIs (Specificity = 94.12%), corresponding to training Accuracy = 92.23%. The validation of the model was carried out by means of external predicting series with Sensitivity = 92.18% (625/678 DPIs; Specificity = 90.12% (730/780 nDPIs) and Accuracy = 91.06%. 2D MI-DRAGON offers a good opportunity for fast-track calculation of all possible DPIs of one drug enabling us to re-construct large drug-target or DPIs Complex Networks (CNs). For instance, we reconstructed the CN of the US FDA benchmark dataset with 855 nodes 519 drugs+336 targets). We predicted CN with similar topology (observed and predicted values of average distance are equal to 6.7 vs. 6.6). These CNs can be used to explore large DPIs databases in order to discover both new drugs and/or targets. Finally, we illustrated in one theoretic-experimental study the practical use of 2D MI-DRAGON. We reported the prediction, synthesis, and pharmacological assay of 10 different oxoisoaporphines with MAO-A inhibitory activity. The more active compound OXO5 presented IC(50) = 0.00083 μM, notably better than the control drug Clorgyline. Copyright © 2011 Elsevier Masson SAS. All rights reserved.

Using Theoretical Descriptors in Structural Activity Relationships: 4. Molecular Orbital Basicity and Electrostatic Basicity

DTIC Science & Technology

1988-11-01

rates.6 The Hammet equation , also called the Linear Free Energy Relationship (LFER) because of the relationship of the Gibb’s Free Energy to the... equations for numerous biological and physicochemical properties. Linear Solvation Enery Relationship (LSER), a sub-set of QSAR have been used by...originates from thermodynamics, where Hammet recognized the relationship of structure to the Gibb’s Free Energy, and ultimately to equilibria and reaction

Leveraging Existing Mission Tools in a Re-Usable, Component-Based Software Environment

NASA Technical Reports Server (NTRS)

Greene, Kevin; Grenander, Sven; Kurien, James; z,s (fshir. z[orttr); z,scer; O'Reilly, Taifun

2006-01-01

Emerging methods in component-based software development offer significant advantages but may seem incompatible with existing mission operations applications. In this paper we relate our positive experiences integrating existing mission applications into component-based tools we are delivering to three missions. In most operations environments, a number of software applications have been integrated together to form the mission operations software. In contrast, with component-based software development chunks of related functionality and data structures, referred to as components, can be individually delivered, integrated and re-used. With the advent of powerful tools for managing component-based development, complex software systems can potentially see significant benefits in ease of integration, testability and reusability from these techniques. These benefits motivate us to ask how component-based development techniques can be relevant in a mission operations environment, where there is significant investment in software tools that are not component-based and may not be written in languages for which component-based tools even exist. Trusted and complex software tools for sequencing, validation, navigation, and other vital functions cannot simply be re-written or abandoned in order to gain the advantages offered by emerging component-based software techniques. Thus some middle ground must be found. We have faced exactly this issue, and have found several solutions. Ensemble is an open platform for development, integration, and deployment of mission operations software that we are developing. Ensemble itself is an extension of an open source, component-based software development platform called Eclipse. Due to the advantages of component-based development, we have been able to vary rapidly develop mission operations tools for three surface missions by mixing and matching from a common set of mission operation components. We have also had to determine how to integrate existing mission applications for sequence development, sequence validation, and high level activity planning, and other functions into a component-based environment. For each of these, we used a somewhat different technique based upon the structure and usage of the existing application.

Developing sensor activity relationships for the JPL electronic nose sensors using molecular modeling and QSAR techniques

NASA Technical Reports Server (NTRS)

Shevade, A. V.; Ryan, M. A.; Homer, M. L.; Jewell, A. D.; Zhou, H.; Manatt, K.; Kisor, A. K.

2005-01-01

We report a Quantitative Structure-Activity Relationships (QSAR) study using Genetic Function Approximations (GFA) to describe the polymer-carbon composite sensor activities in the JPL Electronic Nose, when exposed to chemical vapors at parts-per-million concentration levels.

Quality Control Test for Sequence-Phenotype Assignments

PubMed Central

Ortiz, Maria Teresa Lara; Rosario, Pablo Benjamín Leon; Luna-Nevarez, Pablo; Gamez, Alba Savin; Martínez-del Campo, Ana; Del Rio, Gabriel

2015-01-01

Relating a gene mutation to a phenotype is a common task in different disciplines such as protein biochemistry. In this endeavour, it is common to find false relationships arising from mutations introduced by cells that may be depurated using a phenotypic assay; yet, such phenotypic assays may introduce additional false relationships arising from experimental errors. Here we introduce the use of high-throughput DNA sequencers and statistical analysis aimed to identify incorrect DNA sequence-phenotype assignments and observed that 10–20% of these false assignments are expected in large screenings aimed to identify critical residues for protein function. We further show that this level of incorrect DNA sequence-phenotype assignments may significantly alter our understanding about the structure-function relationship of proteins. We have made available an implementation of our method at http://bis.ifc.unam.mx/en/software/chispas. PMID:25700273

Design and implementation of a Windows NT network to support CNC activities

NASA Technical Reports Server (NTRS)

Shearrow, C. A.

1996-01-01

The Manufacturing, Materials, & Processes Technology Division is undergoing dramatic changes to bring it's manufacturing practices current with today's technological revolution. The Division is developing Computer Automated Design and Computer Automated Manufacturing (CAD/CAM) abilities. The development of resource tracking is underway in the form of an accounting software package called Infisy. These two efforts will bring the division into the 1980's in relationship to manufacturing processes. Computer Integrated Manufacturing (CIM) is the final phase of change to be implemented. This document is a qualitative study and application of a CIM application capable of finishing the changes necessary to bring the manufacturing practices into the 1990's. The documentation provided in this qualitative research effort includes discovery of the current status of manufacturing in the Manufacturing, Materials, & Processes Technology Division including the software, hardware, network and mode of operation. The proposed direction of research included a network design, computers to be used, software to be used, machine to computer connections, estimate a timeline for implementation, and a cost estimate. Recommendation for the division's improvement include action to be taken, software to utilize, and computer configurations.

A quantitative comparison of corrective and perfective maintenance

NASA Technical Reports Server (NTRS)

Henry, Joel; Cain, James

1994-01-01

This paper presents a quantitative comparison of corrective and perfective software maintenance activities. The comparison utilizes basic data collected throughout the maintenance process. The data collected are extensive and allow the impact of both types of maintenance to be quantitatively evaluated and compared. Basic statistical techniques test relationships between and among process and product data. The results show interesting similarities and important differences in both process and product characteristics.

The "neuro-mapping locator" software. A real-time intraoperative objective paraesthesia mapping tool to evaluate paraesthesia coverage of the painful zone in patients undergoing spinal cord stimulation lead implantation.

PubMed

Guetarni, F; Rigoard, P

2015-03-01

Conventional spinal cord stimulation (SCS) generates paraesthesia, as the efficacy of this technique is based on the relationship between the paraesthesia provided by SCS on the painful zone and an analgesic effect on the stimulated zone. Although this basic postulate is based on clinical evidence, it is clear that this relationship has never been formally demonstrated by scientific studies. There is a need for objective evaluation tools ("transducers") to transpose electrical signals to clinical effects and to guide therapeutic choices. We have developed a software at Poitiers University hospital allowing real-time objective mapping of the paraesthesia generated by SCS lead placement and programming during the implantation procedure itself, on a touch screen interface. The purpose of this article is to describe this intraoperative mapping software, in terms of its concept and technical aspects. The Neuro-Mapping Locator (NML) software is dedicated to patients with failed back surgery syndrome, candidates for SCS lead implantation, to actively participate in the implantation procedure. Real-time geographical localization of the paraesthesia generated by percutaneous or multicolumn surgical SCS lead implanted under awake anaesthesia allows intraoperative lead programming and possibly lead positioning to be modified with the patient's cooperation. Software updates should enable us to refine objectives related to the use of this tool and minimize observational biases. The ultimate goals of NML software should not be limited to optimize one specific device implantation in a patient but also allow to compare instantaneously various stimulation strategies, by characterizing new technical parameters as "coverage efficacy" and "device specificity" on selected subgroups of patients. Another longer-term objective would be to organize these predictive factors into computer science ontologies, which could constitute robust and helpful data for device selection and programming of tomorrow's neurostimulators. Copyright © 2014 Elsevier Masson SAS. All rights reserved.

Status and Plans for the Vienna VLBI and Satellite Software (VieVS 3.0)

NASA Astrophysics Data System (ADS)

Gruber, Jakob; Böhm, Johannes; Böhm, Sigrid; Girdiuk, Anastasiia; Hellerschmied, Andreas; Hofmeister, Armin; Krásná, Hana; Kwak, Younghee; Landskron, Daniel; Madzak, Matthias; Mayer, David; McCallum, Jamie; Plank, Lucia; Schartner, Matthias; Shabala, Stas; Teke, Kamil; Sun, Jing

2017-04-01

The Vienna VLBI and Satellite Software (VieVS) is a geodetic analysis software developed and maintained at Technische Universität Wien (TU Wien) with contributions from groups all over the world. It is used for both academic purposes in university courses as well as for providing Very Long Baseline Interferometry (VLBI) analysis results to the geodetic community. Written in a modular structure in Matlab, VieVS offers easy access to the source code and the possibility to adapt the programs for particular purposes. The new version 3.0, released in early 2017, includes several new features, e.g., improved scheduling capabilities for observing quasars and satellites. This poster gives an overview of all VLBI-related activities in Vienna and provides an outlook to future plans concerning the Vienna VLBI and Satellite Software (VieVS).

Prediction of rodent carcinogenic potential of naturally occurring chemicals in the human diet using high-throughput QSAR predictive modeling

DOE Office of Scientific and Technical Information (OSTI.GOV)

Valerio, Luis G.; Arvidson, Kirk B.; Chanderbhan, Ronald F.

2007-07-01

Consistent with the U.S. Food and Drug Administration (FDA) Critical Path Initiative, predictive toxicology software programs employing quantitative structure-activity relationship (QSAR) models are currently under evaluation for regulatory risk assessment and scientific decision support for highly sensitive endpoints such as carcinogenicity, mutagenicity and reproductive toxicity. At the FDA's Center for Food Safety and Applied Nutrition's Office of Food Additive Safety and the Center for Drug Evaluation and Research's Informatics and Computational Safety Analysis Staff (ICSAS), the use of computational SAR tools for both qualitative and quantitative risk assessment applications are being developed and evaluated. One tool of current interest ismore » MDL-QSAR predictive discriminant analysis modeling of rodent carcinogenicity, which has been previously evaluated for pharmaceutical applications by the FDA ICSAS. The study described in this paper aims to evaluate the utility of this software to estimate the carcinogenic potential of small, organic, naturally occurring chemicals found in the human diet. In addition, a group of 19 known synthetic dietary constituents that were positive in rodent carcinogenicity studies served as a control group. In the test group of naturally occurring chemicals, 101 were found to be suitable for predictive modeling using this software's discriminant analysis modeling approach. Predictions performed on these compounds were compared to published experimental evidence of each compound's carcinogenic potential. Experimental evidence included relevant toxicological studies such as rodent cancer bioassays, rodent anti-carcinogenicity studies, genotoxic studies, and the presence of chemical structural alerts. Statistical indices of predictive performance were calculated to assess the utility of the predictive modeling method. Results revealed good predictive performance using this software's rodent carcinogenicity module of over 1200 chemicals, comprised primarily of pharmaceutical, industrial and some natural products developed under an FDA-MDL cooperative research and development agreement (CRADA). The predictive performance for this group of dietary natural products and the control group was 97% sensitivity and 80% concordance. Specificity was marginal at 53%. This study finds that the in silico QSAR analysis employing this software's rodent carcinogenicity database is capable of identifying the rodent carcinogenic potential of naturally occurring organic molecules found in the human diet with a high degree of sensitivity. It is the first study to demonstrate successful QSAR predictive modeling of naturally occurring carcinogens found in the human diet using an external validation test. Further test validation of this software and expansion of the training data set for dietary chemicals will help to support the future use of such QSAR methods for screening and prioritizing the risk of dietary chemicals when actual animal data are inadequate, equivocal, or absent.« less

Comparison of Commercial Structure-From Photogrammety Software Used for Underwater Three-Dimensional Modeling of Coral Reef Environments

NASA Astrophysics Data System (ADS)

Burns, J. H. R.; Delparte, D.

2017-02-01

Structural complexity in ecosystems creates an assortment of microhabitat types and has been shown to support greater diversity and abundance of associated organisms. The 3D structure of an environment also directly affects important ecological parameters such as habitat provisioning and light availability and can therefore strongly influence ecosystem function. Coral reefs are architecturally complex 3D habitats, whose structure is intrinsically linked to the ecosystem biodiversity, productivity, and function. The field of coral ecology has, however, been primarily limited to using 2-dimensional (2D) planar survey techniques for studying the physical structure of reefs. This conventional approach fails to capture or quantify the intricate structural complexity of corals that influences habitat facilitation and biodiversity. A 3-dimensional (3D) approach can obtain accurate measurements of architectural complexity, topography, rugosity, volume, and other structural characteristics that affect biodiversity and abundance of reef organisms. Structurefrom- Motion (SfM) photogrammetry is an emerging computer vision technology that provides a simple and cost-effective method for 3D reconstruction of natural environments. SfM has been used in several studies to investigate the relationship between habitat complexity and ecological processes in coral reef ecosystems. This study compared two commercial SfM software packages, Agisoft Photoscan Pro and Pix4Dmapper Pro 3.1, in order to assess the cpaability and spatial accuracy of these programs for conducting 3D modeling of coral reef habitats at three spatial scales.

Synthesis, structure-activity relationships, and in vivo evaluation of N3-phenylpyrazinones as novel corticotropin-releasing factor-1 (CRF1) receptor antagonists.

PubMed

Hartz, Richard A; Ahuja, Vijay T; Arvanitis, Argyrios G; Rafalski, Maria; Yue, Eddy W; Denhart, Derek J; Schmitz, William D; Ditta, Jonathan L; Deskus, Jeffrey A; Brenner, Allison B; Hobbs, Frank W; Payne, Joseph; Lelas, Snjezana; Li, Yu-Wen; Molski, Thaddeus F; Mattson, Gail K; Peng, Yong; Wong, Harvey; Grace, James E; Lentz, Kimberley A; Qian-Cutrone, Jingfang; Zhuo, Xiaoliang; Shu, Yue-Zhong; Lodge, Nicholas J; Zaczek, Robert; Combs, Andrew P; Olson, Richard E; Bronson, Joanne J; Mattson, Ronald J; Macor, John E

2009-07-23

Evidence suggests that corticotropin-releasing factor-1 (CRF(1)) receptor antagonists may offer therapeutic potential for the treatment of diseases associated with elevated levels of CRF such as anxiety and depression. A pyrazinone-based chemotype of CRF(1) receptor antagonists was discovered. Structure-activity relationship studies led to the identification of numerous potent analogues including 12p, a highly potent and selective CRF(1) receptor antagonist with an IC(50) value of 0.26 nM. The pharmacokinetic properties of 12p were assessed in rats and Cynomolgus monkeys. Compound 12p was efficacious in the defensive withdrawal test (an animal model of anxiety) in rats. The synthesis, structure-activity relationships and in vivo properties of compounds within the pyrazinone chemotype are described.

Antifungal agents. 10. New derivatives of 1-[(aryl)[4-aryl-1H-pyrrol-3-yl]methyl]-1H-imidazole, synthesis, anti-candida activity, and quantitative structure-analysis relationship studies.

PubMed

Tafi, Andrea; Costi, Roberta; Botta, Maurizio; Di Santo, Roberto; Corelli, Federico; Massa, Silvio; Ciacci, Andrea; Manetti, Fabrizio; Artico, Marino

2002-06-20

The synthesis, anti-Candida activity, and quantitative structure-activity relationship (QSAR) studies of a series of 2,4-dichlorobenzylimidazole derivatives having a phenylpyrrole moiety (related to the antibiotic pyrrolnitrin) in the alpha-position are reported. A number of substituents on the phenyl ring, ranging from hydrophobic (tert-butyl, phenyl, or 1-pyrrolyl moiety) to basic (NH(2)), polar (CF(3), CN, SCH(3), NO(2)), or hydrogen bond donors and acceptor (OH) groups, were chosen to better understand the interaction of these compounds with cytochrome P450 14-alpha-lanosterol demethylase (P450(14DM)). Finally, the triazole counterpart of one of the imidazole compounds was synthesized and tested to investigate influence of the heterocyclic ring on biological activity. The in vitro antifungal activities of the newly synthesized azoles 10p-v,x-c' were tested against Candida albicans and Candida spp. at pH 7.2 and pH 5.6. A CoMFA model, previously derived for a series of antifungal agents belonging to chemically diverse families related to bifonazole, was applied to the new products. Because the results produced by this approach were not encouraging, Catalyst software was chosen to perform a new 3D-QSAR study. Catalyst was preferred this time because of the possibility of considering each compound as a collection of energetically reasonable conformations and of considering alternative stereoisomers. The pharmacophore model developed by Catalyst, named HYPO1, showed good performances in predicting the biological activity data, although it did not exhibit an unequivocal preference for one enantiomeric series of inhibitors relative to the other. One aromatic nitrogen with a lone pair in the ring plane (mapped by all of the considered compounds) and three aromatic ring features were recognized to have pharmacophoric relevance, whereas neither hydrogen bond acceptor nor hydrophobic features were found. These findings confirmed that the key interaction of azole antifungals with the demethylase enzyme is the coordination bond to the iron ion of the porphyrin system, while interactions with amino acids localized in proximity of heme could modulate the biological activity of diverse antifungal agents. In conclusion, HYPO1 conveys important information in an intuitive manner and can provide predictive capability for evaluating new compounds.

Software Literacy and Student Learning in the Tertiary Environment: Powerpoint and Beyond

ERIC Educational Resources Information Center

Khoo, Elaine; Hight, Craig; Cowie, Bronwen; Torrens, Rob; Ferrarelli, Lisabeth

2014-01-01

In this paper, we explore the relationship between student success in acquiring software literacy and students' broader engagement and understanding of knowledge across different disciplines. We report on the first phase of a project that examines software literacies associated with Microsoft PowerPoint as a common software package encountered and…

HomoSAR: bridging comparative protein modeling with quantitative structural activity relationship to design new peptides.

PubMed

Borkar, Mahesh R; Pissurlenkar, Raghuvir R S; Coutinho, Evans C

2013-11-15

Peptides play significant roles in the biological world. To optimize activity for a specific therapeutic target, peptide library synthesis is inevitable; which is a time consuming and expensive. Computational approaches provide a promising way to simply elucidate the structural basis in the design of new peptides. Earlier, we proposed a novel methodology termed HomoSAR to gain insight into the structure activity relationships underlying peptides. Based on an integrated approach, HomoSAR uses the principles of homology modeling in conjunction with the quantitative structural activity relationship formalism to predict and design new peptide sequences with the optimum activity. In the present study, we establish that the HomoSAR methodology can be universally applied to all classes of peptides irrespective of sequence length by studying HomoSAR on three peptide datasets viz., angiotensin-converting enzyme inhibitory peptides, CAMEL-s antibiotic peptides, and hAmphiphysin-1 SH3 domain binding peptides, using a set of descriptors related to the hydrophobic, steric, and electronic properties of the 20 natural amino acids. Models generated for all three datasets have statistically significant correlation coefficients (r(2)) and predictive r2 (r(pred)2) and cross validated coefficient ( q(LOO)2). The daintiness of this technique lies in its simplicity and ability to extract all the information contained in the peptides to elucidate the underlying structure activity relationships. The difficulties of correlating both sequence diversity and variation in length of the peptides with their biological activity can be addressed. The study has been able to identify the preferred or detrimental nature of amino acids at specific positions in the peptide sequences. Copyright © 2013 Wiley Periodicals, Inc.

A model for the electronic support of practice-based research networks.

PubMed

Peterson, Kevin A; Delaney, Brendan C; Arvanitis, Theodoros N; Taweel, Adel; Sandberg, Elisabeth A; Speedie, Stuart; Richard Hobbs, F D

2012-01-01

The principal goal of the electronic Primary Care Research Network (ePCRN) is to enable the development of an electronic infrastructure to support clinical research activities in primary care practice-based research networks (PBRNs). We describe the model that the ePCRN developed to enhance the growth and to expand the reach of PBRN research. Use cases and activity diagrams were developed from interviews with key informants from 11 PBRNs from the United States and United Kingdom. Discrete functions were identified and aggregated into logical components. Interaction diagrams were created, and an overall composite diagram was constructed describing the proposed software behavior. Software for each component was written and aggregated, and the resulting prototype application was pilot tested for feasibility. A practical model was then created by separating application activities into distinct software packages based on existing PBRN business rules, hardware requirements, network requirements, and security concerns. We present an information architecture that provides for essential interactions, activities, data flows, and structural elements necessary for providing support for PBRN translational research activities. The model describes research information exchange between investigators and clusters of independent data sites supported by a contracted research director. The model was designed to support recruitment for clinical trials, collection of aggregated anonymous data, and retrieval of identifiable data from previously consented patients across hundreds of practices. The proposed model advances our understanding of the fundamental roles and activities of PBRNs and defines the information exchange commonly used by PBRNs to successfully engage community health care clinicians in translational research activities. By describing the network architecture in a language familiar to that used by software developers, the model provides an important foundation for the development of electronic support for essential PBRN research activities.

Effects of Prenatal Exposure to Nicotine on Working Memory, Activity, Sensory Gating, and Dopamine Receptor Binding in Adolescent and Adult Male and Female Rats

DTIC Science & Technology

1999-01-08

28 Physical Chemistry ........... • . ... •. . . . . • .•...... . ... 28 Synthesis and Degradation...12 Figure 13 Figure 14 List of Figures Structure of dopamine and related compounds .. •. •.•. .... 28 Metabolism of dopamine...31 Structure of nicotine ............................ •.... . 33 Example of video software output. ............... • . • ..... 44 Placement of

Structure-activity relationship of crustacean peptide hormones.

PubMed

Katayama, Hidekazu

2016-01-01

In crustaceans, various physiological events, such as molting, vitellogenesis, and sex differentiation, are regulated by peptide hormones. To understanding the functional sites of these hormones, many structure-activity relationship (SAR) studies have been published. In this review, the author focuses the SAR of crustacean hyperglycemic hormone-family peptides and androgenic gland hormone and describes the detailed results of our and other research groups. The future perspectives will be also discussed.

Software Reuse Success Strategy Model: An Empirical Study of Factors Involved in the Success of Software Reuse in Information System Development

ERIC Educational Resources Information Center

Tran, Kiet T.

2012-01-01

This study examined the relationship between information technology (IT) governance and software reuse success. Software reuse has been mostly an IT problem but rarely a business one. Studies in software reuse are abundant; however, to date, none has a deep appreciation of IT governance. This study demonstrated that IT governance had a positive…

Relationship between Chemical Structure and Antimicrobial Activities of Isothiocyanates from Cruciferous Vegetables against Oral Pathogens.

PubMed

Ko, Mi-Ok; Kim, Mi-Bo; Lim, Sang-Bin

2016-12-28

We evaluated the potentials of 10 isothiocyanates (ITCs) from cruciferous vegetables and radish root hydrolysate for inhibiting the growth of oral pathogens, with an emphasis on assessing any structure-function relationship. Structural differences in ITCs impacted their antimicrobial activities against oral pathogens differently. The indolyl ITC (indol-3-carbinol) was the most potent inhibitor of the growth of oral pathogens, followed by aromatic ITCs (benzyl ITC (BITC) and phenylethyl ITC (PEITC)) and aliphatic ITCs (erucin, iberin, and sulforaphene). Sulforaphene, which is similar in structure, but has one double bond, showed higher antimicrobial activity than sulforaphane. Erucin, which has a thiol group, showed higher antimicrobial activity than sulforaphane, which has a sulfinyl group. BITC and iberin with a short chain exhibited higher antimicrobial potential than PEITC and sulforaphane with a longer chain, respectively. ITCs have strong antimicrobial activities and may be useful in the prevention and management of dental caries.

Design and prediction of new anticoagulants as a selective Factor IXa inhibitor via three-dimensional quantitative structure-property relationships of amidinobenzothiophene derivatives.

PubMed

Gao, Jia-Suo; Tong, Xu-Peng; Chang, Yi-Qun; He, Yu-Xuan; Mei, Yu-Dan; Tan, Pei-Hong; Guo, Jia-Liang; Liao, Guo-Chao; Xiao, Gao-Keng; Chen, Wei-Min; Zhou, Shu-Feng; Sun, Ping-Hua

2015-01-01

Factor IXa (FIXa), a blood coagulation factor, is specifically inhibited at the initiation stage of the coagulation cascade, promising an excellent approach for developing selective and safe anticoagulants. Eighty-four amidinobenzothiophene antithrombotic derivatives targeting FIXa were selected to establish three-dimensional quantitative structure-activity relationship (3D-QSAR) and three-dimensional quantitative structure-selectivity relationship (3D-QSSR) models using comparative molecular field analysis and comparative similarity indices analysis methods. Internal and external cross-validation techniques were investigated as well as region focusing and bootstrapping. The satisfactory q (2) values of 0.753 and 0.770, and r (2) values of 0.940 and 0.965 for 3D-QSAR and 3D-QSSR, respectively, indicated that the models are available to predict both the inhibitory activity and selectivity on FIXa against Factor Xa, the activated status of Factor X. This work revealed that the steric, hydrophobic, and H-bond factors should appropriately be taken into account in future rational design, especially the modifications at the 2'-position of the benzene and the 6-position of the benzothiophene in the R group, providing helpful clues to design more active and selective FIXa inhibitors for the treatment of thrombosis. On the basis of the three-dimensional quantitative structure-property relationships, 16 new potent molecules have been designed and are predicted to be more active and selective than Compound 33, which has the best activity as reported in the literature.

Software reliability experiments data analysis and investigation

NASA Technical Reports Server (NTRS)

Walker, J. Leslie; Caglayan, Alper K.

1991-01-01

The objectives are to investigate the fundamental reasons which cause independently developed software programs to fail dependently, and to examine fault tolerant software structures which maximize reliability gain in the presence of such dependent failure behavior. The authors used 20 redundant programs from a software reliability experiment to analyze the software errors causing coincident failures, to compare the reliability of N-version and recovery block structures composed of these programs, and to examine the impact of diversity on software reliability using subpopulations of these programs. The results indicate that both conceptually related and unrelated errors can cause coincident failures and that recovery block structures offer more reliability gain than N-version structures if acceptance checks that fail independently from the software components are available. The authors present a theory of general program checkers that have potential application for acceptance tests.

Synthesis, fungicidal activity, structure-activity relationships (SARs) and density functional theory (DFT) studies of novel strobilurin analogues containing arylpyrazole rings.

PubMed

Liu, Yuanyuan; Lv, Kunzhi; Li, Yi; Nan, Qiuli; Xu, Jinyuan

2018-05-18

A series of novel strobilurin analogues (1a-1f, 2a-2e, 3a-3e) containing arylpyrazole rings were synthesized and characterized by NMR spectroscopy. The structures of 1f, 2b and 3b were also determined by single crystal X-ray diffraction analysis. These analogues were collected together with other twenty-eight similar compounds 4a-4f, 5a-5h, 6a-6h and 7a-7f from our previous studies, for in vitro bioassays and thorough structure-activity relationships (SARs) studies. Most compounds exhibited excellent-to-good fungicidal activity against Rhizoctonia solani, especially 5c, 7a, 6c, and 3b with 98.94%, 83.40%, 71.40% and 65.87% inhibition rates at 0.1 μg mL -1 , respectively, better than commercial pyraclostrobin. Comparative molecular field analysis (CoMFA) was employed to study three-dimensional quantitative structure-activity relationships (3D-QSARs). Density functional theory (DFT) calculation was also carried out to provide more information regarding SARs. The present work provided some hints for developing novel strobilurin fungicides.

Software Engineering Laboratory (SEL) relationships, models, and management rules

NASA Technical Reports Server (NTRS)

Decker, William; Hendrick, Robert; Valett, Jon D.

1991-01-01

Over 50 individual Software Engineering Laboratory (SEL) research results, extracted from a review of published SEL documentation, that can be applied directly to managing software development projects are captured. Four basic categories of results are defined and discussed - environment profiles, relationships, models, and management rules. In each category, research results are presented as a single page that summarizes the individual result, lists potential uses of the result by managers, and references the original SEL documentation where the result was found. The document serves as a concise reference summary of applicable research for SEL managers.

Developing Software for Pharmacodynamics and Bioassay Studies

DTIC Science & Technology

The objective of the project is to develop a software system to process general pharmacologic, toxicological, or other biomedical research data that...exhibit a non-monotonic dose-response relationship - for which the current parametric models fail. The software will analyze dose-response

The Effects of Multiple Linked Representations on Students' Learning of Linear Relationships

ERIC Educational Resources Information Center

Ozgun-Koca, S. Asli

2004-01-01

The focus of this study was on comparing three groups of Algebra I 9th-year students: one group using linked representation software, the second group using similar software but with semi-linked representations, and the control group in order to examine the effects on students' understanding of linear relationships. Data collection methods…

The Relationship between Gender and Students' Attitude and Experience of Using a Mathematical Software Program (MATLAB)

ERIC Educational Resources Information Center

Ocak, Mehmet A.

2006-01-01

This correlation study examined the relationship between gender and the students' attitude and prior knowledge of using one of the mathematical software programs (MATLAB). Participants were selected from one community college, one state university and one private college. Students were volunteers from three Calculus I classrooms (one class from…

Structure-activity relationships between sterols and their thermal stability in oil matrix.

PubMed

Hu, Yinzhou; Xu, Junli; Huang, Weisu; Zhao, Yajing; Li, Maiquan; Wang, Mengmeng; Zheng, Lufei; Lu, Baiyi

2018-08-30

Structure-activity relationships between 20 sterols and their thermal stabilities were studied in a model oil system. All sterol degradations were found to be consistent with a first-order kinetic model with determination of coefficient (R 2 ) higher than 0.9444. The number of double bonds in the sterol structure was negatively correlated with the thermal stability of sterol, whereas the length of the branch chain was positively correlated with the thermal stability of sterol. A quantitative structure-activity relationship (QSAR) model to predict thermal stability of sterol was developed by using partial least squares regression (PLSR) combined with genetic algorithm (GA). A regression model was built with R 2 of 0.806. Almost all sterol degradation constants can be predicted accurately with R 2 of cross-validation equals to 0.680. Four important variables were selected in optimal QSAR model and the selected variables were observed to be related with information indices, RDF descriptors, and 3D-MoRSE descriptors. Copyright © 2018 Elsevier Ltd. All rights reserved.

Augmented multivariate image analysis applied to quantitative structure-activity relationship modeling of the phytotoxicities of benzoxazinone herbicides and related compounds on problematic weeds.

PubMed

Freitas, Mirlaine R; Matias, Stella V B G; Macedo, Renato L G; Freitas, Matheus P; Venturin, Nelson

2013-09-11

Two of major weeds affecting cereal crops worldwide are Avena fatua L. (wild oat) and Lolium rigidum Gaud. (rigid ryegrass). Thus, development of new herbicides against these weeds is required; in line with this, benzoxazinones, their degradation products, and analogues have been shown to be important allelochemicals and natural herbicides. Despite earlier structure-activity studies demonstrating that hydrophobicity (log P) of aminophenoxazines correlates to phytotoxicity, our findings for a series of benzoxazinone derivatives do not show any relationship between phytotoxicity and log P nor with other two usual molecular descriptors. On the other hand, a quantitative structure-activity relationship (QSAR) analysis based on molecular graphs representing structural shape, atomic sizes, and colors to encode other atomic properties performed very accurately for the prediction of phytotoxicities of these compounds against wild oat and rigid ryegrass. Therefore, these QSAR models can be used to estimate the phytotoxicity of new congeners of benzoxazinone herbicides toward A. fatua L. and L. rigidum Gaud.

Attenuation of the Atmospheric Migration Ability of Polychlorinated Naphthalenes (PCN-2) Based on Three-dimensional QSAR Models with Full Factor Experimental Design.

PubMed

Gu, Wenwen; Chen, Ying; Li, Yu

2017-08-01

Based on the experimental subcooled liquid vapor pressures (P L ) of 17 polychlorinated naphthalene (PCN) congeners, one type of three-dimensional quantitative structure-activity relationship (3D-QSAR) models, comparative molecular similarity indices analysis (CoMSIA), was constructed with Sybyl software. Full factor experimental design was used to obtain the final regulation scheme for PCN, and then carry out modification of PCN-2 to significantly lower its P L . The contour maps of CoMSIA model showed that the migration ability of PCN decreases when the Cl atoms at the 2-, 3-, 4-, 5-, 6-, 7- and 8-positions of PCNs are replaced by electropositive groups. After modification of PCN-2, 12 types of new modified PCN-2 compounds were obtained with lnP L values two orders of magnitude lower than that of PCN-2. In addition, there are significant differences between the calculated total energies and energy gaps of the new modified compounds and those of PCN-2.

Local Community Perceptions of Mine Site Restoration Using Phytoremediation in Abitibi-Temiscamingue (Quebec).

PubMed

Vodouhe, Fifanou G; Khasa, Damase P

2015-01-01

This work explores factors supporting people perception about mine site restoration and phytoremediation. Phytoremediation is one of the most eco-friendly restoration strategy emerged since the last two decades but studies on local people perception on this restoration strategy are scarce. To fill in this gap, data were collected from mining stakeholders using a structured questionnaire administered through snowball sampling method. We used Multiple Correspondence Analysis as implemented in the software XLSTAT to visualize relationship between participants' characteristics, their view on mine site restoration and phytoremediation. Results clearly show out that people perception on mine site restoration is influenced by mining activities effects on health and region attractiveness. Phytoremediation (65.21%) was rated positively with regard to its environment potential, aesthetic and consideration for future generation followed by fillings and excavating. Restoration strategy costs have no effect on people choice and participants prefer use of shrubs as vegetation component of phytoremediation to reach their restoration objective.

Object Oriented Modeling and Design

NASA Technical Reports Server (NTRS)

Shaykhian, Gholam Ali

2007-01-01

The Object Oriented Modeling and Design seminar is intended for software professionals and students, it covers the concepts and a language-independent graphical notation that can be used to analyze problem requirements, and design a solution to the problem. The seminar discusses the three kinds of object-oriented models class, state, and interaction. The class model represents the static structure of a system, the state model describes the aspects of a system that change over time as well as control behavior and the interaction model describes how objects collaborate to achieve overall results. Existing knowledge of object oriented programming may benefit the learning of modeling and good design. Specific expectations are: Create a class model, Read, recognize, and describe a class model, Describe association and link, Show abstract classes used with multiple inheritance, Explain metadata, reification and constraints, Group classes into a package, Read, recognize, and describe a state model, Explain states and transitions, Read, recognize, and describe interaction model, Explain Use cases and use case relationships, Show concurrency in activity diagram, Object interactions in sequence diagram.

STAR Algorithm Integration Team - Facilitating operational algorithm development

NASA Astrophysics Data System (ADS)

Mikles, V. J.

2015-12-01

The NOAA/NESDIS Center for Satellite Research and Applications (STAR) provides technical support of the Joint Polar Satellite System (JPSS) algorithm development and integration tasks. Utilizing data from the S-NPP satellite, JPSS generates over thirty Environmental Data Records (EDRs) and Intermediate Products (IPs) spanning atmospheric, ocean, cryosphere, and land weather disciplines. The Algorithm Integration Team (AIT) brings technical expertise and support to product algorithms, specifically in testing and validating science algorithms in a pre-operational environment. The AIT verifies that new and updated algorithms function in the development environment, enforces established software development standards, and ensures that delivered packages are functional and complete. AIT facilitates the development of new JPSS-1 algorithms by implementing a review approach based on the Enterprise Product Lifecycle (EPL) process. Building on relationships established during the S-NPP algorithm development process and coordinating directly with science algorithm developers, the AIT has implemented structured reviews with self-contained document suites. The process has supported algorithm improvements for products such as ozone, active fire, vegetation index, and temperature and moisture profiles.

Rapid earthquake hazard and loss assessment for Euro-Mediterranean region

NASA Astrophysics Data System (ADS)

Erdik, Mustafa; Sesetyan, Karin; Demircioglu, Mine; Hancilar, Ufuk; Zulfikar, Can; Cakti, Eser; Kamer, Yaver; Yenidogan, Cem; Tuzun, Cuneyt; Cagnan, Zehra; Harmandar, Ebru

2010-10-01

The almost-real time estimation of ground shaking and losses after a major earthquake in the Euro-Mediterranean region was performed in the framework of the Joint Research Activity 3 (JRA-3) component of the EU FP6 Project entitled "Network of Research Infra-structures for European Seismology, NERIES". This project consists of finding the most likely location of the earthquake source by estimating the fault rupture parameters on the basis of rapid inversion of data from on-line regional broadband stations. It also includes an estimation of the spatial distribution of selected site-specific ground motion parameters at engineering bedrock through region-specific ground motion prediction equations (GMPEs) or physical simulation of ground motion. By using the Earthquake Loss Estimation Routine (ELER) software, the multi-level methodology developed for real time estimation of losses is capable of incorporating regional variability and sources of uncertainty stemming from GMPEs, fault finiteness, site modifications, inventory of physical and social elements subjected to earthquake hazard and the associated vulnerability relationships.

DOE Office of Scientific and Technical Information (OSTI.GOV)

P. Somasundaran

The aim of the project is to develop a knowledge base to help the design of enhanced processes for mobilizing and extracting untrapped oil. We emphasize evaluation of novel surfactant mixtures and obtaining optimum combinations of the surfactants for efficient chemical flooding EOR processes. In this regard, an understanding of the aggregate shape, size and structure is crucial since these properties govern the crude oil removal efficiency. During the three-year period, the adsorption and aggregation behavior of sugar-based surfactants and their mixtures with other types of surfactants have been studied. Sugar-based surfactants are made from renewable resources, nontoxic and biodegradable.more » They are miscible with water and oil. These environmentally benign surfactants feature high surface activity, good salinity, calcium and temperature tolerance, and unique adsorption behavior. They possess the characteristics required for oil flooding surfactants and have the potential for replacing currently used surfactants in oil recovery. A novel analytical ultracentrifugation technique has been successfully employed for the first time, to characterize the aggregate species present in mixed micellar solution due to its powerful ability to separate particles based on their size and shape and monitor them simultaneously. Analytical ultracentrifugation offers an unprecedented opportunity to obtain important information on mixed micelles, structure-performance relationship for different surfactant aggregates in solution and their role in interfacial processes. Initial sedimentation velocity investigations were conducted using nonyl phenol ethoxylated decyl ether (NP-10) to choose the best analytical protocol, calculate the partial specific volume and obtain information on sedimentation coefficient, aggregation mass of micelles. Four softwares: OptimaTM XL-A/XL-I data analysis software, DCDT+, Svedberg and SEDFIT, were compared for the analysis of sedimentation velocity experimental data. The results have been compared to that from Light Scattering. Based on the tests, Svedberg and SEDFIT analysis were chosen for further studies.« less

Structure-activity relationships of rosiglitazone for peroxisome proliferator-activated receptor gamma transrepression.

PubMed

Toyota, Yosuke; Nomura, Sayaka; Makishima, Makoto; Hashimoto, Yuichi; Ishikawa, Minoru

2017-06-15

Anti-inflammatory effects of peroxisome proliferator-activated receptor gamma (PPRAγ) ligands are thought to be largely due to PPARγ-mediated transrepression. Thus, transrepression-selective PPARγ ligands without agonistic activity or with only partial agonistic activity should exhibit anti-inflammatory properties with reduced side effects. Here, we investigated the structure-activity relationships (SARs) of PPARγ agonist rosiglitazone, focusing on transrepression activity. Alkenic analogs showed slightly more potent transrepression with reduced efficacy of transactivating agonistic activity. Removal of the alkyl group on the nitrogen atom improved selectivity for transrepression over transactivation. Among the synthesized compounds, 3l exhibited stronger transrepressional activity (IC 50 : 14μM) and weaker agonistic efficacy (11%) than rosiglitazone or pioglitazone. Copyright © 2017 Elsevier Ltd. All rights reserved.

Relationship between structure and antiproliferative activity of polymethoxyflavones towards HL60 cells.

PubMed

Kawaii, Satoru; Ikuina, Tomoyasu; Hikima, Takeshi; Tokiwano, Tetsuo; Yoshizawa, Yuko

2012-12-01

As part of our continuing investigation of polymethoxyflavone (PMF) derivatives as potential anticancer substances, a series of PMF derivatives was synthesized. The synthesized compounds were evaluated for cytotoxicity against the promyelocytic leukemic HL60 cell line, and structure-activity relationship correlations were investigated along with previously isolated PMFs from the peel of king orange (Citrus nobilis). 7,3'-Dimethoxyflavone demonstrated the most potent activity among the synthetic PMFs. Consideration of correlation between the methoxylation pattern and antiproliferative activity revealed the importance of the 3'-methoxyl group and the higher degree of methoxylation on the A-ring moiety of PMFs.

Ring-substituted 4-hydroxy-1H-quinolin-2-ones: preparation and biological activity.

PubMed

Jampilek, Josef; Musiol, Robert; Pesko, Matus; Kralova, Katarina; Vejsova, Marcela; Carroll, James; Coffey, Aidan; Finster, Jacek; Tabak, Dominik; Niedbala, Halina; Kozik, Violetta; Polanski, Jaroslaw; Csollei, Jozef; Dohnal, Jiri

2009-03-13

In the study, a series of twelve ring-substituted 4-hydroxy-1H-quinolin-2-one derivatives were prepared. The procedures for synthesis of the compounds are presented. The compounds were analyzed using RP-HPLC to determine lipophilicity and tested for their photosynthesis-inhibiting activity using spinach (Spinacia oleracea L.) chloroplasts. All the synthesized compounds were also evaluated for antifungal activity using in vitro screening with eight fungal strains. For all the compounds, the relationships between the lipophilicity and the chemical structure of the studied compounds are discussed, as well as their structure-activity relationships (SAR).

Solid-phase synthesis and structure-activity relationships of novel biarylethers as melanin-concentrating hormone receptor-1 antagonists.

PubMed

Ma, Vu; Bannon, Anthony W; Baumgartner, Jamie; Hale, Clarence; Hsieh, Faye; Hulme, Christopher; Rorrer, Kirk; Salon, John; van Staden, Carlo; Tempest, Paul

2006-10-01

Melanin-concentrating hormone (MCH) is a cyclic 19 amino acid orexigenic neuropeptide. The action of MCH on feeding is thought to involve the activation of its respective G protein-coupled receptor MCH-R1. Consequently, antagonists that block MCH regulated MCH-R1 activity may provide a viable approach to the treatment of diet-induced obesity. This communication reports the discovery of a novel MCH-R1 receptor antagonist, the biarylether 7, identified through high throughput screening. The solid-phase synthesis and structure-activity relationship of related analogs is described.

INDIVIDUAL-BASED MODELS: POWERFUL OR POWER STRUGGLE?

PubMed

Willem, L; Stijven, S; Hens, N; Vladislavleva, E; Broeckhove, J; Beutels, P

2015-01-01

Individual-based models (IBMs) offer endless possibilities to explore various research questions but come with high model complexity and computational burden. Large-scale IBMs have become feasible but the novel hardware architectures require adapted software. The increased model complexity also requires systematic exploration to gain thorough system understanding. We elaborate on the development of IBMs for vaccine-preventable infectious diseases and model exploration with active learning. Investment in IBM simulator code can lead to significant runtime reductions. We found large performance differences due to data locality. Sorting the population once, reduced simulation time by a factor two. Storing person attributes separately instead of using person objects also seemed more efficient. Next, we improved model performance up to 70% by structuring potential contacts based on health status before processing disease transmission. The active learning approach we present is based on iterative surrogate modelling and model-guided experimentation. Symbolic regression is used for nonlinear response surface modelling with automatic feature selection. We illustrate our approach using an IBM for influenza vaccination. After optimizing the parameter spade, we observed an inverse relationship between vaccination coverage and the clinical attack rate reinforced by herd immunity. These insights can be used to focus and optimise research activities, and to reduce both dimensionality and decision uncertainty.

Investigation on Quantitative Structure Activity Relationships of a Series of Inducible Nitric Oxide.

PubMed

Sharma, Mukesh C; Sharma, S

2016-12-01

A series of 2-dihydro-4-quinazolin with potent highly selective inhibitors of inducible nitric oxide synthase activities was subjected to quantitative structure activity relationships (QSAR) analysis. Statistically significant equations with high correlation coefficient (r 2  = 0.8219) were developed. The k-nearest neighbor model has showed good cross-validated correlation coefficient and external validation values of 0.7866 and 0.7133, respectively. The selected electrostatic field descriptors the presence of blue ball around R1 and R4 in the quinazolinamine moiety showed electronegative groups favorable for nitric oxide synthase activity. The QSAR models may lead to the structural requirements of inducible nitric oxide compounds and help in the design of new compounds.

Structure-antioxidant activity relationships of flavonoids isolated from the resinous exudate of Heliotropium sinuatum.

PubMed

Modak, Brenda; Contreras, M Leonor; González-Nilo, Fernando; Torres, René

2005-01-17

Relationships between the structural characteristics of flavonoids isolated from the resinous exudate of Heliotropium sinuatum and their antioxidant activity were studied. Radical formation energies, DeltaH of dehydrogenation and spin densities were calculated using DFT methods (B3LYP/6-31G*). Results show that studied flavonoids can be divided into two sets according to their activity. It has been found that antioxidant activity depends both on substitution pattern of hydroxyl groups of the flavonoid skeleton and the presence of an unsaturation at the C2-C3 bond. A good tendency between DeltaH of dehydrogenation and antioxidant activity was established.

Influence of the medication environment on the unsafe medication behavior of nurses: A path analysis.

PubMed

Yu, Xi; Li, Ce; Gao, Xueqin; Liu, Furong; Lin, Ping

2018-04-20

To explore the relationship between the medication environment and the unsafe medication behavior of nurses and to analyze its influence path. Unsafe medication behavior is the direct cause of medication error. The organizational environment is the foundation of and plays a guiding role in work behavior. Whether the medication environment correlates with the unsafe medication behavior of nurses remains unclear. This study used a correlative design with self-administered questionnaires, and the SHEL model, an acronym of its elements of software, hardware, environment, and liveware, was used as the framework for the medication environment. A survey was conducted among 1012 clinical nurses from five tertiary hospitals in China using the nurse unsafe medication behavior scale (NUMBS) and the nurses' perceptions of the medication environment scale (NPMES). Data were collected from January to February 2017. Path analyses were used to examine the hypothesized model. The medication environment correlated negatively with unsafe medication behavior (r=-0.48, p<0.001). The path analysis showed that software, liveware and nurses' personal factors directly affected unsafe medication behavior. Software, hardware and the environment indirectly influenced unsafe medication behavior, and nurses' personal factors played a mediating role in the relationships of unsafe medication behavior with software, hardware, and the environment. The unsafe medication behavior of nurses should be further improved. The medication environment was a predictor of unsafe medication behavior. Care managers should actively improve the medication environment to reduce the incidence of unsafe medication behaviors. This article is protected by copyright. All rights reserved. This article is protected by copyright. All rights reserved.

Software Development Group. Software Review Center. Microcomputing Working Paper Series.

ERIC Educational Resources Information Center

Perkey, Nadine; Smith, Shirley C.

Two papers describe the roles of the Software Development Group (SDG) and the Software Review Center (SRC) at Drexel University. The first paper covers the primary role of the SDG, which is designed to assist Drexel faculty with the technical design and programming of courseware for the Apple Macintosh microcomputer; the relationship of the SDG…

Implementation of density functional theory method on object-oriented programming (C++) to calculate energy band structure using the projector augmented wave (PAW)

NASA Astrophysics Data System (ADS)

Alfianto, E.; Rusydi, F.; Aisyah, N. D.; Fadilla, R. N.; Dipojono, H. K.; Martoprawiro, M. A.

2017-05-01

This study implemented DFT method into the C++ programming language with object-oriented programming rules (expressive software). The use of expressive software results in getting a simple programming structure, which is similar to mathematical formula. This will facilitate the scientific community to develop the software. We validate our software by calculating the energy band structure of Silica, Carbon, and Germanium with FCC structure using the Projector Augmented Wave (PAW) method then compare the results to Quantum Espresso calculation’s results. This study shows that the accuracy of the software is 85% compared to Quantum Espresso.

SEPAC flight software detailed design specifications, volume 1

NASA Technical Reports Server (NTRS)

1982-01-01

The detailed design specifications (as built) for the SEPAC Flight Software are defined. The design includes a description of the total software system and of each individual module within the system. The design specifications describe the decomposition of the software system into its major components. The system structure is expressed in the following forms: the control-flow hierarchy of the system, the data-flow structure of the system, the task hierarchy, the memory structure, and the software to hardware configuration mapping. The component design description includes details on the following elements: register conventions, module (subroutines) invocaton, module functions, interrupt servicing, data definitions, and database structure.

Synthesis and quantitative structure-antifungal activity relationships of clovane derivatives against Botrytis cinerea.

PubMed

Saiz-Urra, Liane; Racero, Juan C; Macías-Sáchez, Antonio J; Hernández-Galán, Rosario; Hanson, James R; Perez-Gonzalez, Maykel; Collado, Isidro G

2009-03-25

Twenty-three clovane derivatives, nine described here for the first time, bearing substituents on carbon C-2, have been synthesized and evaluated for their in vitro antifungal activity against the phytopathogenic fungus Botrytis cinerea. The results showed that compounds 9, 14, 16, and 18 bearing nitrogen atoms in the chain attached at C-2 displayed potent antifungal activity, whereas mercapto derivatives 13, 19, and 22 displayed low activity. The antifungal activity showed a clear structure-activity relationship (SAR) trend, which confirmed the importance of the nature of the C-2 chain on the antifungal activity. On the basis of these observations, the metabolism of compounds 8 and 14 by the fungus B. cinerea, and the metabolism of other clovanes by this fungus, described previously, a pro-drug action mechanism for 2-alkoxyclovane compounds is proposed. Quantitative structure-activity relationship (QSAR) studies were performed to rationalize the results and to suggest further optimization, using a topological sub-structural molecular design (TOPS-MODE) approach. The model displayed good fit and predictive capability, describing 85.5% of the experimental variance, with a standard deviation of 9.502 and yielding high values of cross-validation determination coefficients (q2CV-LOO = 0.784 and q2boot = 0.673). The most significant variables were the spectral moments weighted by bond dipole moment (Dip), hydrophobicity (Hyd), and the combined dipolarity/polarizability Abraham molecular descriptor (Ab-pi2H).

Electron-density descriptors as predictors in quantitative structure--activity/property relationships and drug design.

PubMed

Matta, Chérif F; Arabi, Alya A

2011-06-01

The use of electron density-based molecular descriptors in drug research, particularly in quantitative structure--activity relationships/quantitative structure--property relationships studies, is reviewed. The exposition starts by a discussion of molecular similarity and transferability in terms of the underlying electron density, which leads to a qualitative introduction to the quantum theory of atoms in molecules (QTAIM). The starting point of QTAIM is the topological analysis of the molecular electron-density distributions to extract atomic and bond properties that characterize every atom and bond in the molecule. These atomic and bond properties have considerable potential as bases for the construction of robust quantitative structure--activity/property relationships models as shown by selected examples in this review. QTAIM is applicable to the electron density calculated from quantum-chemical calculations and/or that obtained from ultra-high resolution x-ray diffraction experiments followed by nonspherical refinement. Atomic and bond properties are introduced followed by examples of application of each of these two families of descriptors. The review ends with a study whereby the molecular electrostatic potential, uniquely determined by the density, is used in conjunction with atomic properties to elucidate the reasons for the biological similarity of bioisosteres.

Automating Risk Analysis of Software Design Models

PubMed Central

Ruiz, Guifré; Heymann, Elisa; César, Eduardo; Miller, Barton P.

2014-01-01

The growth of the internet and networked systems has exposed software to an increased amount of security threats. One of the responses from software developers to these threats is the introduction of security activities in the software development lifecycle. This paper describes an approach to reduce the need for costly human expertise to perform risk analysis in software, which is common in secure development methodologies, by automating threat modeling. Reducing the dependency on security experts aims at reducing the cost of secure development by allowing non-security-aware developers to apply secure development with little to no additional cost, making secure development more accessible. To automate threat modeling two data structures are introduced, identification trees and mitigation trees, to identify threats in software designs and advise mitigation techniques, while taking into account specification requirements and cost concerns. These are the components of our model for automated threat modeling, AutSEC. We validated AutSEC by implementing it in a tool based on data flow diagrams, from the Microsoft security development methodology, and applying it to VOMS, a grid middleware component, to evaluate our model's performance. PMID:25136688

Automating risk analysis of software design models.

PubMed

Frydman, Maxime; Ruiz, Guifré; Heymann, Elisa; César, Eduardo; Miller, Barton P

2014-01-01

The growth of the internet and networked systems has exposed software to an increased amount of security threats. One of the responses from software developers to these threats is the introduction of security activities in the software development lifecycle. This paper describes an approach to reduce the need for costly human expertise to perform risk analysis in software, which is common in secure development methodologies, by automating threat modeling. Reducing the dependency on security experts aims at reducing the cost of secure development by allowing non-security-aware developers to apply secure development with little to no additional cost, making secure development more accessible. To automate threat modeling two data structures are introduced, identification trees and mitigation trees, to identify threats in software designs and advise mitigation techniques, while taking into account specification requirements and cost concerns. These are the components of our model for automated threat modeling, AutSEC. We validated AutSEC by implementing it in a tool based on data flow diagrams, from the Microsoft security development methodology, and applying it to VOMS, a grid middleware component, to evaluate our model's performance.

Model-Drive Architecture for Agent-Based Systems

NASA Technical Reports Server (NTRS)

Gradanin, Denis; Singh, H. Lally; Bohner, Shawn A.; Hinchey, Michael G.

2004-01-01

The Model Driven Architecture (MDA) approach uses a platform-independent model to define system functionality, or requirements, using some specification language. The requirements are then translated to a platform-specific model for implementation. An agent architecture based on the human cognitive model of planning, the Cognitive Agent Architecture (Cougaar) is selected for the implementation platform. The resulting Cougaar MDA prescribes certain kinds of models to be used, how those models may be prepared and the relationships of the different kinds of models. Using the existing Cougaar architecture, the level of application composition is elevated from individual components to domain level model specifications in order to generate software artifacts. The software artifacts generation is based on a metamodel. Each component maps to a UML structured component which is then converted into multiple artifacts: Cougaar/Java code, documentation, and test cases.

Applications of large-scale density functional theory in biology

NASA Astrophysics Data System (ADS)

Cole, Daniel J.; Hine, Nicholas D. M.

2016-10-01

Density functional theory (DFT) has become a routine tool for the computation of electronic structure in the physics, materials and chemistry fields. Yet the application of traditional DFT to problems in the biological sciences is hindered, to a large extent, by the unfavourable scaling of the computational effort with system size. Here, we review some of the major software and functionality advances that enable insightful electronic structure calculations to be performed on systems comprising many thousands of atoms. We describe some of the early applications of large-scale DFT to the computation of the electronic properties and structure of biomolecules, as well as to paradigmatic problems in enzymology, metalloproteins, photosynthesis and computer-aided drug design. With this review, we hope to demonstrate that first principles modelling of biological structure-function relationships are approaching a reality.

Structural and Contextual Dimensions of Iranian Primary Health Care System at Local Level

PubMed Central

Zanganeh Baygi, Mehdi; Seyedin, Hesam; Salehi, Masoud; Jafari Sirizi, Mehdi

2014-01-01

Background: In recent years, family physician plan was established as the main strategy of health system in Iran, while organizational structure of the primary health care system has remained the same as thirty years ago. Objectives: This study was performed to illustrate structural and contextual dimensions of organizational structure and relationship between them in Iranian primary health care system at local level. Materials and Methods: A cross-sectional quantitative study was conducted from January to June 2013, during which 121 questionnaires were distributed among senior and junior managers of city health centers at Medical Sciences universities in Iran. Validity of the questionnaire was confirmed by experts (CVI = 0.089 and CVR more than 0.85) and Cronbach α was utilized for reliability (α = 0.904). We used multistage sampling method in this study and analysis of the data was performed by SPSS software using different tests. Results: Local level of primary health care system in Iran had mechanical structure, but in contextual dimensions the results showed different types. There was a significant relationship between structural and contextual dimensions (r = 0.642, P value < 0.001). Goals and culture dimensions had strongest effects on structural dimensions. Conclusions: Because of the changes in goals and strategies of Iranian health system in recent years, it is urgently recommended to reform the current structure to increase efficiency and effectiveness of the system. PMID:25763257

Structural and contextual dimensions of Iranian primary health care system at local level.

PubMed

Zanganeh Baygi, Mehdi; Seyedin, Hesam; Salehi, Masoud; Jafari Sirizi, Mehdi

2015-01-01

In recent years, family physician plan was established as the main strategy of health system in Iran, while organizational structure of the primary health care system has remained the same as thirty years ago. This study was performed to illustrate structural and contextual dimensions of organizational structure and relationship between them in Iranian primary health care system at local level. A cross-sectional quantitative study was conducted from January to June 2013, during which 121 questionnaires were distributed among senior and junior managers of city health centers at Medical Sciences universities in Iran. Validity of the questionnaire was confirmed by experts (CVI = 0.089 and CVR more than 0.85) and Cronbach α was utilized for reliability (α = 0.904). We used multistage sampling method in this study and analysis of the data was performed by SPSS software using different tests. Local level of primary health care system in Iran had mechanical structure, but in contextual dimensions the results showed different types. There was a significant relationship between structural and contextual dimensions (r = 0.642, P value < 0.001). Goals and culture dimensions had strongest effects on structural dimensions. Because of the changes in goals and strategies of Iranian health system in recent years, it is urgently recommended to reform the current structure to increase efficiency and effectiveness of the system.

Structure-activity relationship studies of chalcone leading to 3-hydroxy-4,3',4',5'-tetramethoxychalcone and its analogues as potent nuclear factor kappaB inhibitors and their anticancer activities.

PubMed

Srinivasan, Balasubramanian; Johnson, Thomas E; Lad, Rahul; Xing, Chengguo

2009-11-26

Chalcone is a privileged structure, demonstrating promising anti-inflammatory and anticancer activities. One potential mechanism is to suppress nuclear factor kappa B (NF-kappaB) activation. The structures of chalcone-based NF-kappaB inhibitors vary significantly that there is minimum information about their structure-activity relationships (SAR). This study aims to establish SAR of chalcone-based compounds to NF-kappaB inhibition, to explore the feasibility of developing simple chalcone-based potent NF-kappaB inhibitors, and to evaluate their anticancer activities. Three series of chalcones were synthesized in one to three steps with the key step being aldol condensation. These candidates demonstrated a wide range of NF-kappaB inhibitory activities, some of low micromolar potency, establishing that structural complexity is not required for NF-kappaB inhibition. Lead compounds also demonstrate potent cytotoxicity against lung cancer cells. Their cytotoxicities correlate moderately well with their NF-kappaB inhibitory activities, suggesting that suppressing NF-kappaB activation is likely responsible for at least some of the cytotoxicities. One lead compound effectively inhibits lung tumor growth with no signs of adverse side effects.

Biological activity of antitumoural MGBG: the structural variable.

PubMed

Marques, M P M; Gil, F P S C; Calheiros, R; Battaglia, V; Brunati, A M; Agostinelli, E; Toninello, A

2008-05-01

The present study aims at determining the structure-activity relationships (SAR's) ruling the biological function of MGBG (methylglyoxal bis(guanylhydrazone)), a competitive inhibitor of S-adenosyl-L-methionine decarboxylase displaying anticancer activity, involved in the biosynthesis of the naturally occurring polyamines spermidine and spermine. In order to properly understand its biochemical activity, MGBG's structural preferences at physiological conditions were ascertained, by quantum mechanical (DFT) calculations.

Using genetic markers to orient the edges in quantitative trait networks: the NEO software.

PubMed

Aten, Jason E; Fuller, Tova F; Lusis, Aldons J; Horvath, Steve

2008-04-15

Systems genetic studies have been used to identify genetic loci that affect transcript abundances and clinical traits such as body weight. The pairwise correlations between gene expression traits and/or clinical traits can be used to define undirected trait networks. Several authors have argued that genetic markers (e.g expression quantitative trait loci, eQTLs) can serve as causal anchors for orienting the edges of a trait network. The availability of hundreds of thousands of genetic markers poses new challenges: how to relate (anchor) traits to multiple genetic markers, how to score the genetic evidence in favor of an edge orientation, and how to weigh the information from multiple markers. We develop and implement Network Edge Orienting (NEO) methods and software that address the challenges of inferring unconfounded and directed gene networks from microarray-derived gene expression data by integrating mRNA levels with genetic marker data and Structural Equation Model (SEM) comparisons. The NEO software implements several manual and automatic methods for incorporating genetic information to anchor traits. The networks are oriented by considering each edge separately, thus reducing error propagation. To summarize the genetic evidence in favor of a given edge orientation, we propose Local SEM-based Edge Orienting (LEO) scores that compare the fit of several competing causal graphs. SEM fitting indices allow the user to assess local and overall model fit. The NEO software allows the user to carry out a robustness analysis with regard to genetic marker selection. We demonstrate the utility of NEO by recovering known causal relationships in the sterol homeostasis pathway using liver gene expression data from an F2 mouse cross. Further, we use NEO to study the relationship between a disease gene and a biologically important gene co-expression module in liver tissue. The NEO software can be used to orient the edges of gene co-expression networks or quantitative trait networks if the edges can be anchored to genetic marker data. R software tutorials, data, and supplementary material can be downloaded from: http://www.genetics.ucla.edu/labs/horvath/aten/NEO.

Structure activity relationship study of curcumin analogues toward the amyloid-beta aggregation inhibitor.

PubMed

Endo, Hitoshi; Nikaido, Yuri; Nakadate, Mamiko; Ise, Satomi; Konno, Hiroyuki

2014-12-15

Inhibition of the amyloid β aggregation process could possibly prevent the onset of Alzheimer's disease. In this article, we report a structure-activity relationship study of curcumin analogues for anti amyloid β aggregation activity. Compound 7, the ideal amyloid β aggregation inhibitor in vitro among synthesized curcumin analogues, has not only potent anti amyloid β aggregation effects, but also water solubility more than 160 times that of curcumin. In addition, new approaches to improve water solubility of curcumin-type compounds are proposed. Copyright © 2014 Elsevier Ltd. All rights reserved.

A Structural Equation Modeling of the Relationships between Depression, Drug Abuse and Social Support with Suicidal Ideation among Soldiers in Iran in 2015.

PubMed

Nosratabadi, Mehdi; Halvaiepour, Zohreh

2016-01-01

Military service is a crucial period in the lives of young people and during this period soldier facing with multiple psychosocial problems. The present study aimed to explore structural analysis of the relationships between depression, drug abuse, social support and the risk of suicidal ideation among Military Medical University soldiers in Iran. In the present correlational research, a sample of 176 soldiers, from three units, was selected using randomly stratified sampling. Data were collected through the Social Support Questionnaire (SSQ), the Beck Depression Inventory-II (BDI-II), the Beck Scale for Suicide Ideation (BSS) and the Possibility of Drug Abuse Scale (LDAS). Structural equation modeling was used to test the fit of the model, identify direct and indirect effects of the psychosocial correlates. Data were analyzed using the SPSS and AMOS software (Verson22). out of the whole subjects, 28.4% had suicidal ideation and 65.3% had degrees of depression (mild to severe). A significant reverse relationship was observed between social support and suicidal ideation (p<0.05). The strongest relationship was detected between drug abuse and suicidal ideation. The final structural model indicated that 74% of the variance in suicidal ideation was explained by the three examined variables of depression, social support and drug abuse. The overall results showed that the risk of suicidal ideation, depression and drug abuse are relatively significant in Military Medical University soldiers requiring taking serious actions by the authorities and other relevant organizations in order to improve the psychosocial health status of these soldiers.

[Study of the relationship between congenital missing of the third molar and the development of the mandibular angle].

PubMed

Chen, Yan-Na; Zheng, Bo-Wen; Liu, Yi

2017-02-01

Based on the research of the congenital missing of the third molar and the missing number, the relationship beteen congenital missing of the third molar and the development of the mandibular angle was evaluated. Patients were divided into experimental group and control group, the experimental group included 227 patients, each had at least one of the third molars congenital lost; 227 patients who had four third molar were selected as control group. Winceph software was used to measure the lateral cephalograms. SPSS17.0 software package was used to perform statistical analysis. Gonial angle, upper Gonial angle and lower Gonial angle between the experimental group and the control group showed significant difference and the values in the experimental group were significantly smaller than in the control group, but there was no gender difference between the two groups.There was no difference between Gonial angle, upper Gonial angle,lower Gonial angle and the missing number of the third molar. There is a close relationship between congenital missing third molar and Gonial angle, upper Gonial angle, lower Gonial angle, but there is no significant association with gender and the patients with congenital missing third molar have shorter craniofacial structure. Congenital missing number of the third molar has no significant association with Gonial angle, upper Gonial angle and lower Gonial angle.

3D MI-DRAGON: new model for the reconstruction of US FDA drug- target network and theoretical-experimental studies of inhibitors of rasagiline derivatives for AChE.

PubMed

Prado-Prado, Francisco; García-Mera, Xerardo; Escobar, Manuel; Alonso, Nerea; Caamaño, Olga; Yañez, Matilde; González-Díaz, Humberto

2012-01-01

The number of neurodegenerative diseases has been increasing in recent years. Many of the drug candidates to be used in the treatment of neurodegenerative diseases present specific 3D structural features. An important protein in this sense is the acetylcholinesterase (AChE), which is the target of many Alzheimer's dementia drugs. Consequently, the prediction of Drug-Protein Interactions (DPIs/nDPIs) between new drug candidates and specific 3D structure and targets is of major importance. To this end, we can use Quantitative Structure-Activity Relationships (QSAR) models to carry out a rational DPIs prediction. Unfortunately, many previous QSAR models developed to predict DPIs take into consideration only 2D structural information and codify the activity against only one target. To solve this problem we can develop some 3D multi-target QSAR (3D mt-QSAR) models. In this study, using the 3D MI-DRAGON technique, we have introduced a new predictor for DPIs based on two different well-known software. We have used the MARCH-INSIDE (MI) and DRAGON software to calculate 3D structural parameters for drugs and targets respectively. Both classes of 3D parameters were used as input to train Artificial Neuronal Network (ANN) algorithms using as benchmark dataset the complex network (CN) made up of all DPIs between US FDA approved drugs and their targets. The entire dataset was downloaded from the DrugBank database. The best 3D mt-QSAR predictor found was an ANN of Multi-Layer Perceptron-type (MLP) with profile MLP 37:37-24-1:1. This MLP classifies correctly 274 out of 321 DPIs (Sensitivity = 85.35%) and 1041 out of 1190 nDPIs (Specificity = 87.48%), corresponding to training Accuracy = 87.03%. We have validated the model with external predicting series with Sensitivity = 84.16% (542/644 DPIs; Specificity = 87.51% (2039/2330 nDPIs) and Accuracy = 86.78%. The new CNs of DPIs reconstructed from US FDA can be used to explore large DPI databases in order to discover both new drugs and/or targets. We have carried out some theoretical-experimental studies to illustrate the practical use of 3D MI-DRAGON. First, we have reported the prediction and pharmacological assay of 22 different rasagiline derivatives with possible AChE inhibitory activity. In this work, we have reviewed different computational studies on Drug- Protein models. First, we have reviewed 10 studies on DP computational models. Next, we have reviewed 2D QSAR, 3D QSAR, CoMFA, CoMSIA and Docking with different compounds to find Drug-Protein QSAR models. Last, we have developped a 3D multi-target QSAR (3D mt-QSAR) models for the prediction of the activity of new compounds against different targets or the discovery of new targets.

SOD activity of carboxyfullerenes predicts their neuroprotective efficacy: A structure-activity study

PubMed Central

Ali, Sameh Saad; Hardt, Joshua I.; Dugan, Laura L.

2008-01-01

Superoxide radical anion is a biologically important oxidant that has been linked to tissue injury and inflammation in several diseases. Here we carried out a structure-activity study on 6 different carboxyfullerene superoxide dismutase (SOD) mimetics with distinct electronic and biophysical characteristics. Neurotoxicity via NMDA receptors, which involves intracellular superoxide, was used as a model to evaluate structure-activity relationships between reactivity towards superoxide and neuronal rescue by these drugs. A significant correlation between neuroprotection by carboxyfullerenes and their ki towards superoxide radical was observed. Computer-assistant molecular modeling demonstrated that the reactivity towards superoxide is sensitive to changes in dipole moment which are dictated not only by the number of carboxyl groups, but also by their distribution on the fullerene ball. These results indicate that the SOD activity of these cell-permeable compounds predicts neuroprotection, and establishes a structure-activity relationship to aid in future studies on the biology of superoxide across disciplines. PMID:18656425

Splash: a software tool for stereotactic planning of recording chamber placement and electrode trajectories.

PubMed

Sperka, Daniel J; Ditterich, Jochen

2011-01-01

While computer-aided planning of human neurosurgeries is becoming more and more common, animal researchers still largely rely on paper atlases for planning their approach before implanting recording chambers to perform invasive recordings of neural activity, which makes this planning process tedious and error-prone. Here we present SPLASh (Stereotactic PLAnning Software), an interactive software tool for the stereotactic planning of recording chamber placement and electrode trajectories. SPLASh has been developed for monkey cortical recordings and relies on a combination of structural MRIs and electronic brain atlases. Since SPLASh is based on the neuroanatomy software Caret, it should also be possible to use it for other parts of the brain or other species for which Caret atlases are available. The tool allows the user to interactively evaluate different possible placements of recording chambers and to simulate electrode trajectories.

Splash: A Software Tool for Stereotactic Planning of Recording Chamber Placement and Electrode Trajectories

PubMed Central

Sperka, Daniel J.; Ditterich, Jochen

2011-01-01

While computer-aided planning of human neurosurgeries is becoming more and more common, animal researchers still largely rely on paper atlases for planning their approach before implanting recording chambers to perform invasive recordings of neural activity, which makes this planning process tedious and error-prone. Here we present SPLASh (Stereotactic PLAnning Software), an interactive software tool for the stereotactic planning of recording chamber placement and electrode trajectories. SPLASh has been developed for monkey cortical recordings and relies on a combination of structural MRIs and electronic brain atlases. Since SPLASh is based on the neuroanatomy software Caret, it should also be possible to use it for other parts of the brain or other species for which Caret atlases are available. The tool allows the user to interactively evaluate different possible placements of recording chambers and to simulate electrode trajectories. PMID:21472085

SMART Layer and SMART Suitcase for structural health monitoring applications

NASA Astrophysics Data System (ADS)

Lin, Mark; Qing, Xinlin; Kumar, Amrita; Beard, Shawn J.

2001-06-01

Knowledge of integrity of in-service structures can greatly enhance their safety and reliability and lower structural maintenance cost. Current practices limit the extent of real-time knowledge that can be obtained from structures during inspection, are labor-intensive and thereby increase life-cycle costs. Utilization of distributed sensors integrated with the structure is a viable and cost-effective means of monitoring the structure and reducing inspection costs. Acellent Technologies is developing a novel system for actively and passively interrogating the health of a structure through an integrated network of sensors and actuators. Acellent's system comprises of SMART Layers, SMART Suitcase and diagnostic software. The patented SMART Layer is a thin dielectric film with an embedded network of distributed piezoelectric actuators/sensors that can be surface-mounted on metallic structures or embedded inside composite structures. The SMART Suitcase is a portable diagnostic unit designed with multiple sensor/actuator channels to interface with the SMART Layer, generate diagnostic signals from actuators and record measurements from the embedded sensors. With appropriate diagnostic software, Acellent's system can be used for monitoring structural condition and for detecting damage while the structures are in service. This paper enumerates on the SMART Layer and SMART Suitcase and their applicability to composite and metal structures.

A Structure for Creating Quality Software.

ERIC Educational Resources Information Center

Christensen, Larry C.; Bodey, Michael R.

1990-01-01

Addresses the issue of assuring quality software for use in computer-aided instruction and presents a structure by which developers can create quality courseware. Differences between courseware and computer-aided instruction software are discussed, methods for testing software are described, and human factors issues as well as instructional design…

Analysis of total phenolic, flavonoids, anthocyanins and tannins content in Romanian red wines: prediction of antioxidant activities and classification of wines using artificial neural networks.

PubMed

Hosu, Anamaria; Cristea, Vasile-Mircea; Cimpoiu, Claudia

2014-05-01

Wine is one of the most consumed beverages over the world containing large quantities of polyphenolic compounds. These compounds are responsible for quality of red wines, influencing the antioxidant activity, astringency, bitterness and colour, their composition in wine being influenced by the varieties, the vintage and the wineries. The aim of the present work is to build software instruments intended to work as data-mining tools for predicting valuable properties of wine and for revealing different wine classes. The developed ANNs are able to reveal the relationships between the concentration of total phenolic, flavonoids, anthocyanins, and tannins content, associated to the antioxidant activity, and the wine distinctive classes determined by the wine variety, harvesting year or winery. The presented ANNs proved to be reliable software tools for assessment or validation of the wine essential characteristics and authenticity and may be further used to establish a database of analytical characteristics of wines. Copyright © 2013 Elsevier Ltd. All rights reserved.

A Single Case Design Evaluation of a Software and Tutor Intervention Addressing Emotion Recognition and Social Interaction in Four Boys with ASD

ERIC Educational Resources Information Center

Lacava, Paul G.; Rankin, Ana; Mahlios, Emily; Cook, Katie; Simpson, Richard L.

2010-01-01

Many students with Autism Spectrum Disorders (ASD) have delays learning to recognize emotions. Social behavior is also challenging, including initiating interactions, responding to others, developing peer relationships, and so forth. In this single case design study we investigated the relationship between use of computer software ("Mind Reading:…

A Qualitative Study of Environmental Factors Important for Physical Activity in Rural Adults.

PubMed

Cleland, Verity; Hughes, Clarissa; Thornton, Lukar; Venn, Alison; Squibb, Kathryn; Ball, Kylie

2015-01-01

Despite increasing evidence that the physical environment impacts on physical activity among urban-dwellers, little attention has been devoted to understanding this relationship in rural populations. Work in this area is further hindered by a lack of environmental measures specifically designed for rural settings. This qualitative study aimed to explore the salience of urban physical activity environment constructs among rural adults. In 2011, 49 rural men and women from three distinct areas (coastal, animal-based farming, forestry/plant-based farming) of rural Tasmania, Australia, were purposively recruited to participate in semi-structured interviews. Interviews explored features of the built and social environment commonly examined in studies of urban adults, including functional characteristics (eg, lighting, footpaths, roads/verges), road and personal safety, availability and accessibility of places to be active, destinations, and aesthetics. Interviews were recorded, transcribed verbatim and analysed using a content-thematic approach using QSR NVivo software. While some urban environmental constructs were salient to these rural adults, such as availability of and accessibility to places to be active, some constructs were operationalised differently, such as road safety (where large trucks and winding roads rather than traffic density was of concern), or were not considered relevant (eg, personal safety related to crime, availability of walkable destinations, aesthetics). The measurement of the physical environment in rural populations may require reconsideration and/or modification to ensure salience and appropriate quantification of associations with physical activity in future studies.

A Qualitative Study of Environmental Factors Important for Physical Activity in Rural Adults

PubMed Central

Cleland, Verity; Hughes, Clarissa; Thornton, Lukar; Venn, Alison; Squibb, Kathryn; Ball, Kylie

2015-01-01

Purpose Despite increasing evidence that the physical environment impacts on physical activity among urban-dwellers, little attention has been devoted to understanding this relationship in rural populations. Work in this area is further hindered by a lack of environmental measures specifically designed for rural settings. This qualitative study aimed to explore the salience of urban physical activity environment constructs among rural adults. Methods In 2011, 49 rural men and women from three distinct areas (coastal, animal-based farming, forestry/plant-based farming) of rural Tasmania, Australia, were purposively recruited to participate in semi-structured interviews. Interviews explored features of the built and social environment commonly examined in studies of urban adults, including functional characteristics (eg, lighting, footpaths, roads/verges), road and personal safety, availability and accessibility of places to be active, destinations, and aesthetics. Interviews were recorded, transcribed verbatim and analysed using a content-thematic approach using QSR NVivo software. Findings While some urban environmental constructs were salient to these rural adults, such as availability of and accessibility to places to be active, some constructs were operationalised differently, such as road safety (where large trucks and winding roads rather than traffic density was of concern), or were not considered relevant (eg, personal safety related to crime, availability of walkable destinations, aesthetics). Conclusions The measurement of the physical environment in rural populations may require reconsideration and/or modification to ensure salience and appropriate quantification of associations with physical activity in future studies. PMID:26554376

Relationship between haemolytic and adjuvant activity and structure of protopanaxadiol-type saponins from the roots of Panax notoginseng.

PubMed

Sun, Hong-Xiang; Qin, Feng; Ye, Yi-Ping

2005-12-01

Four protopanaxadiol-type saponins (PDS), ginsenosides-Rb(1), -Rd, notoginsenosides-K, -R(4) isolated from the roots of Panax notoginseng were evaluated for their haemolytic activities and adjuvant potentials on the cellular and humoral immune responses of ICR mice against ovalbumin (OVA). The effect of the substitution pattern of these PDS on their biological activities was investigated and structure-activity relationships were established. Among four PDS, the ranking of the haemolytic activity was K>R(4)>Rb(1)>Rd (P<0.01 or <0.001). Rd, Rb(1), and K could significantly enhance mitogen- and OVA-induced splenocyte proliferation in the OVA-immunized mice (P<0.001), with the order in terms of stimulation index being Rd>Rb(1)>K>R(4). OVA-specific IgG, IgG1, IgG2a and IgG2b antibody levels in the OVA-immunized mice were significantly enhanced by four PDS. Adjuvant potentials of Rd on antibody responses were higher than those of other three PDS. Meanwhile, Rd also significantly enhanced the production of the Th1 and Th2 cytokines in OVA-immunized mice (P<0.05 or <0.01). The structure-activity relationship studies suggested that the length of sugar side chains at position C-20 and the linkage of glucose moiety at position C-3 of protopanaxadiol could affect the haemolytic and adjuvant activities of PDS. The information about this structure/function relationship might be useful for developing semisynthetic tetracyclic triterpenoid saponin derivatives with immunological adjuvant activity, as well as a reference to the distribution of the functional groups composing the saponin molecule.

Multi-version software reliability through fault-avoidance and fault-tolerance

NASA Technical Reports Server (NTRS)

Vouk, Mladen A.; Mcallister, David F.

1989-01-01

A number of experimental and theoretical issues associated with the practical use of multi-version software to provide run-time tolerance to software faults were investigated. A specialized tool was developed and evaluated for measuring testing coverage for a variety of metrics. The tool was used to collect information on the relationships between software faults and coverage provided by the testing process as measured by different metrics (including data flow metrics). Considerable correlation was found between coverage provided by some higher metrics and the elimination of faults in the code. Back-to-back testing was continued as an efficient mechanism for removal of un-correlated faults, and common-cause faults of variable span. Software reliability estimation methods was also continued based on non-random sampling, and the relationship between software reliability and code coverage provided through testing. New fault tolerance models were formulated. Simulation studies of the Acceptance Voting and Multi-stage Voting algorithms were finished and it was found that these two schemes for software fault tolerance are superior in many respects to some commonly used schemes. Particularly encouraging are the safety properties of the Acceptance testing scheme.

NASA PC software evaluation project

NASA Technical Reports Server (NTRS)

Dominick, Wayne D. (Editor); Kuan, Julie C.

1986-01-01

The USL NASA PC software evaluation project is intended to provide a structured framework for facilitating the development of quality NASA PC software products. The project will assist NASA PC development staff to understand the characteristics and functions of NASA PC software products. Based on the results of the project teams' evaluations and recommendations, users can judge the reliability, usability, acceptability, maintainability and customizability of all the PC software products. The objective here is to provide initial, high-level specifications and guidelines for NASA PC software evaluation. The primary tasks to be addressed in this project are as follows: to gain a strong understanding of what software evaluation entails and how to organize a structured software evaluation process; to define a structured methodology for conducting the software evaluation process; to develop a set of PC software evaluation criteria and evaluation rating scales; and to conduct PC software evaluations in accordance with the identified methodology. Communication Packages, Network System Software, Graphics Support Software, Environment Management Software, General Utilities. This report represents one of the 72 attachment reports to the University of Southwestern Louisiana's Final Report on NASA Grant NGT-19-010-900. Accordingly, appropriate care should be taken in using this report out of context of the full Final Report.

3D QSAR models built on structure-based alignments of Abl tyrosine kinase inhibitors.

PubMed

Falchi, Federico; Manetti, Fabrizio; Carraro, Fabio; Naldini, Antonella; Maga, Giovanni; Crespan, Emmanuele; Schenone, Silvia; Bruno, Olga; Brullo, Chiara; Botta, Maurizio

2009-06-01

Quality QSAR: A combination of docking calculations and a statistical approach toward Abl inhibitors resulted in a 3D QSAR model, the analysis of which led to the identification of ligand portions important for affinity. New compounds designed on the basis of the model were found to have very good affinity for the target, providing further validation of the model itself.The X-ray crystallographic coordinates of the Abl tyrosine kinase domain in its active, inactive, and Src-like inactive conformations were used as targets to simulate the binding mode of a large series of pyrazolo[3,4-d]pyrimidines (known Abl inhibitors) by means of GOLD software. Receptor-based alignments provided by molecular docking calculations were submitted to a GRID-GOLPE protocol to generate 3D QSAR models. Analysis of the results showed that the models based on the inactive and Src-like inactive conformations had very poor statistical parameters, whereas the sole model based on the active conformation of Abl was characterized by significant internal and external predictive ability. Subsequent analysis of GOLPE PLS pseudo-coefficient contour plots of this model gave us a better understanding of the relationships between structure and affinity, providing suggestions for the next optimization process. On the basis of these results, new compounds were designed according to the hydrophobic and hydrogen bond donor and acceptor contours, and were found to have improved enzymatic and cellular activity with respect to parent compounds. Additional biological assays confirmed the important role of the selected compounds as inhibitors of cell proliferation in leukemia cells.

A Novel Survey to Examine the Relationship Between Health IT Adoption and Nurse-Physician Communication

PubMed Central

Pfeifer, Eric; Manojlovich, Milisa; Adler-Milstein, Julia

2016-01-01

Summary Background As EHR adoption in US hospitals becomes ubiquitous, a wide range of IT options are theoretically available to facilitate physician-nurse communication, but we know little about the adoption rate of specific technologies or the impact of their use. Objectives To measure adoption of hardware, software, and telephony relevant to nurse-physician communication in US hospitals. To assess the relationship between non-IT communication practices and hardware, software, and telephony adoption. To identify hospital characteristics associated with greater adoption of hardware, software, telephony, and non-IT communication practices. Methods We conducted a survey of 105 hospitals in the National Nursing Practice Network. The survey captured adoption of hardware, software, and telephony to support nurse-physician communication, along with non-IT communication practices. We calculated descriptive statistics and then created four indices, one for each category, by scoring degree of adoption of technologies or practices within each category. Next, we examined correlations between the three technology indices and the non-IT communication practices index. We used multivariate OLS regression to assess whether certain types of hospitals had higher index scores. Results The majority of hospitals surveyed have a range of hardware, software, and telephony tools available to support nurse-physician communication; we found substantial heterogeneity across hospitals in non-IT communication practices. More intensive non-IT communication was associated with greater adoption of software (r=0.31, p=0.01), but was not correlated with hardware or telephony. Medium-sized hospitals had lower adoption of software (r =-1.14,p=0.04) in comparison to small hospitals, while federally-owned hospitals had lower software (r=-2.57, p=0.02) and hardware adoption (r=-1.63, p=0.01). Conclusions The positive relationship between non-IT communication and level of software adoption suggests that there is a complementary, rather than substitutive, relationship. Our results suggest that some technologies with the potential to further enhance communication, such as CPOE and secure messaging, are not being utilized to their full potential in many hospitals. PMID:27999841

Relationships between bat occupancy and habitat and landscape structure along a savanna, woodland, forest gradient in the Missouri Ozarks

Treesearch

Clarissa A. Starbuck; Sybill K. Amelon; Frank R. III Thompson

2015-01-01

Many land-management agencies are restoring savannas and woodlands using prescribed fire and forest thinning, and information is needed on how wildlife species respond to these management activities. Our objectives were to evaluate support for relationships of bat site occupancy with vegetation structure and management and landscape composition and structure across a...

Quantitative structure-property relationship (correlation analysis) of phosphonic acid-based chelates in design of MRI contrast agent.

PubMed

Tiwari, Anjani K; Ojha, Himanshu; Kaul, Ankur; Dutta, Anupama; Srivastava, Pooja; Shukla, Gauri; Srivastava, Rakesh; Mishra, Anil K

2009-07-01

Nuclear magnetic resonance imaging is a very useful tool in modern medical diagnostics, especially when gadolinium (III)-based contrast agents are administered to the patient with the aim of increasing the image contrast between normal and diseased tissues. With the use of soft modelling techniques such as quantitative structure-activity relationship/quantitative structure-property relationship after a suitable description of their molecular structure, we have studied a series of phosphonic acid for designing new MRI contrast agent. Quantitative structure-property relationship studies with multiple linear regression analysis were applied to find correlation between different calculated molecular descriptors of the phosphonic acid-based chelating agent and their stability constants. The final quantitative structure-property relationship mathematical models were found as--quantitative structure-property relationship Model for phosphonic acid series (Model 1)--log K(ML) = {5.00243(+/-0.7102)}- MR {0.0263(+/-0.540)}n = 12 l r l = 0.942 s = 0.183 F = 99.165 quantitative structure-property relationship Model for phosphonic acid series (Model 2)--log K(ML) = {5.06280(+/-0.3418)}- MR {0.0252(+/- .198)}n = 12 l r l = 0.956 s = 0.186 F = 99.256.

Structure-Activity Relationships for the Antifungal Activity of Selective Estrogen Receptor Antagonists Related to Tamoxifen

PubMed Central

Butts, Arielle; Martin, Jennifer A.; DiDone, Louis; Bradley, Erin K.; Mutz, Mitchell; Krysan, Damian J.

2015-01-01

Cryptococcosis is one of the most important invasive fungal infections and is a significant contributor to the mortality associated with HIV/AIDS. As part of our program to repurpose molecules related to the selective estrogen receptor modulator (SERM) tamoxifen as anti-cryptococcal agents, we have explored the structure-activity relationships of a set of structurally diverse SERMs and tamoxifen derivatives. Our data provide the first insights into the structural requirements for the antifungal activity of this scaffold. Three key molecular characteristics affecting anti-cryptococcal activity emerged from our studies: 1) the presence of an alkylamino group tethered to one of the aromatic rings of the triphenylethylene core; 2) an appropriately sized aliphatic substituent at the 2 position of the ethylene moiety; and 3) electronegative substituents on the aromatic rings modestly improved activity. Using a cell-based assay of calmodulin antagonism, we found that the anti-cryptococcal activity of the scaffold correlates with calmodulin inhibition. Finally, we developed a homology model of C. neoformans calmodulin and used it to rationalize the structural basis for the activity of these molecules. Taken together, these data and models provide a basis for the further optimization of this promising anti-cryptococcal scaffold. PMID:26016941

An overview of STRUCTURE: applications, parameter settings, and supporting software

PubMed Central

Porras-Hurtado, Liliana; Ruiz, Yarimar; Santos, Carla; Phillips, Christopher; Carracedo, Ángel; Lareu, Maria V.

2013-01-01

Objectives: We present an up-to-date review of STRUCTURE software: one of the most widely used population analysis tools that allows researchers to assess patterns of genetic structure in a set of samples. STRUCTURE can identify subsets of the whole sample by detecting allele frequency differences within the data and can assign individuals to those sub-populations based on analysis of likelihoods. The review covers STRUCTURE's most commonly used ancestry and frequency models, plus an overview of the main applications of the software in human genetics including case-control association studies (CCAS), population genetics, and forensic analysis. The review is accompanied by supplementary material providing a step-by-step guide to running STRUCTURE. Methods: With reference to a worked example, we explore the effects of changing the principal analysis parameters on STRUCTURE results when analyzing a uniform set of human genetic data. Use of the supporting software: CLUMPP and distruct is detailed and we provide an overview and worked example of STRAT software, applicable to CCAS. Conclusion: The guide offers a simplified view of how STRUCTURE, CLUMPP, distruct, and STRAT can be applied to provide researchers with an informed choice of parameter settings and supporting software when analyzing their own genetic data. PMID:23755071

Human performance interfaces in air traffic control.

PubMed

Chang, Yu-Hern; Yeh, Chung-Hsing

2010-01-01

This paper examines how human performance factors in air traffic control (ATC) affect each other through their mutual interactions. The paper extends the conceptual SHEL model of ergonomics to describe the ATC system as human performance interfaces in which the air traffic controllers interact with other human performance factors including other controllers, software, hardware, environment, and organisation. New research hypotheses about the relationships between human performance interfaces of the system are developed and tested on data collected from air traffic controllers, using structural equation modelling. The research result suggests that organisation influences play a more significant role than individual differences or peer influences on how the controllers interact with the software, hardware, and environment of the ATC system. There are mutual influences between the controller-software, controller-hardware, controller-environment, and controller-organisation interfaces of the ATC system, with the exception of the controller-controller interface. Research findings of this study provide practical insights in managing human performance interfaces of the ATC system in the face of internal or external change, particularly in understanding its possible consequences in relation to the interactions between human performance factors.

The Relationship between Metacognition and Obsessive Beliefs, and Procrastination in Students of Tabriz and Mohaghegh Ardabili Universities, Iran.

PubMed

Sadeghi, Hasan; Hajloo, Nader; Babayi, Karim; Shahri, Maryam

2014-01-01

The aim of the current study is to investigate the relationship between metacognition and obsessive beliefs, and procrastination. 285 students of Tabriz and Mohaghegh Ardabili Universities, Iran, were selected by random sampling, and completed the metacognition (MCQ-30) questionnaire, obsessive beliefs questionnaire (OBQ-44), and General Procrastination Scale. The research method was descriptive. Data was implemented by structural equation modeling, using Amos software (version 19) and Anderson and Greenberg's (1988) two-step approach was followed. First, the model measurement, and then the structural model were examined. RESULTS showed that obsessive beliefs and metacognitive beliefs, directly and indirectly, predict the behavior of procrastination. Cognitive confidence, need for control of thoughts, and positive beliefs about worry from metacognitive beliefs were positively and significantly correlated with procrastination. In addition, cognitive self-consciousness was inversely correlated with procrastination. Perfectionism/certainty from obsessive beliefs was inversely correlated with procrastination. Moreover, the relationship between obsessive beliefs and metacognitive beliefs were positive and significant. Our findings show a significant relationship between obsessive and metacognitive beliefs and procrastination. To reduce behaviors of procrastination, control of obsessive beliefs and metacognition seems to be necessary. Moreover, controlling and shaping metacognitive beliefs can be effective in reducing compulsive behavior. None.

The Relationship between Metacognition and Obsessive Beliefs, and Procrastination in Students of Tabriz and Mohaghegh Ardabili Universities, Iran

PubMed Central

Sadeghi, Hasan; Hajloo, Nader; Babayi, Karim; Shahri, Maryam

2014-01-01

Objective: The aim of the current study is to investigate the relationship between metacognition and obsessive beliefs, and procrastination. Methods: 285 students of Tabriz and Mohaghegh Ardabili Universities, Iran, were selected by random sampling, and completed the metacognition (MCQ-30) questionnaire, obsessive beliefs questionnaire (OBQ-44), and General Procrastination Scale. The research method was descriptive. Data was implemented by structural equation modeling, using Amos software (version 19) and Anderson and Greenberg’s (1988) two-step approach was followed. First, the model measurement, and then the structural model were examined. Results: Results showed that obsessive beliefs and metacognitive beliefs, directly and indirectly, predict the behavior of procrastination. Cognitive confidence, need for control of thoughts, and positive beliefs about worry from metacognitive beliefs were positively and significantly correlated with procrastination. In addition, cognitive self-consciousness was inversely correlated with procrastination. Perfectionism/certainty from obsessive beliefs was inversely correlated with procrastination. Moreover, the relationship between obsessive beliefs and metacognitive beliefs were positive and significant. Conclusion: Our findings show a significant relationship between obsessive and metacognitive beliefs and procrastination. To reduce behaviors of procrastination, control of obsessive beliefs and metacognition seems to be necessary. Moreover, controlling and shaping metacognitive beliefs can be effective in reducing compulsive behavior. Declaration of interest: None. PMID:24995029

Syntheses and anti-MRSA activities of the C3 analogs of mansonone F, a potent anti-bacterial sesquiterpenoid: insights into its structural requirements for anti-MRSA activity.

PubMed

Shin, Dong-Yun; Kim, Sun Nam; Chae, Jung-Hyun; Hyun, Soon-Sil; Seo, Seung-Yong; Lee, Yong-Sil; Lee, Kwang-Ok; Kim, Seok-Ho; Lee, Yun-Sang; Jeong, Jae Min; Choi, Nam-Song; Suh, Young-Ger

2004-09-06

Syntheses and excellent anti-MRSA activities of the mansonone F analogs are reported. In addition, the minimal structural requirements for its anti-MRSA activities as well as its structure-activity relationship including the C3 substituents effects on anti-MRSA activity are also described. In particular, this study revealed that both ortho-quinone and tricyclic systems of mansonone F are essential for anti-MRSA activities.

Buckets: Aggregative, Intelligent Agents for Publishing

NASA Technical Reports Server (NTRS)

Nelson, Michael L.; Maly, Kurt; Shen, Stewart N. T.; Zubair, Mohammad

1998-01-01

Buckets are an aggregative, intelligent construct for publishing in digital libraries. The goal of research projects is to produce information. This information is often instantiated in several forms, differentiated by semantic types (report, software, video, datasets, etc.). A given semantic type can be further differentiated by syntactic representations as well (PostScript version, PDF version, Word version, etc.). Although the information was created together and subtle relationships can exist between them, different semantic instantiations are generally segregated along currently obsolete media boundaries. Reports are placed in report archives, software might go into a software archive, but most of the data and supporting materials are likely to be kept in informal personal archives or discarded altogether. Buckets provide an archive-independent container construct in which all related semantic and syntactic data types and objects can be logically grouped together, archived, and manipulated as a single object. Furthermore, buckets are active archival objects and can communicate with each other, people, or arbitrary network services.

Evolution of safety-critical requirements post-launch

NASA Technical Reports Server (NTRS)

Lutz, R. R.; Mikulski, I. C.

2001-01-01

This paper reports the results of a small study of requirements changes to the onboard software of three spacecraft subsequent to launch. Only those requirement changes that resulted from post-launch anoma-lies (i.e., during operations) were of interest here, since the goal was to better understand the relation-ship between critical anomalies during operations and how safety-critical requirements evolve. The results of the study were surprising in that anomaly-driven, post-launch requirements changes were rarely due to previous requirements having been incorrect. Instead, changes involved new requirements (1) for the software to handle rare events or (2) for the software to compensate for hardware failures or limitations. The prevalence of new requirements as a result of post-launch anomalies suggests a need for increased requirements-engineering support of maintenance activities in these systems. The results also confirm both the difficulty and the benefits of pursuing requirements completeness, especially in terms of fault tolerance, during development of critical systems.

Development and implementation of (Q)SAR modeling within the CHARMMing web-user interface.

PubMed

Weidlich, Iwona E; Pevzner, Yuri; Miller, Benjamin T; Filippov, Igor V; Woodcock, H Lee; Brooks, Bernard R

2015-01-05

Recent availability of large publicly accessible databases of chemical compounds and their biological activities (PubChem, ChEMBL) has inspired us to develop a web-based tool for structure activity relationship and quantitative structure activity relationship modeling to add to the services provided by CHARMMing (www.charmming.org). This new module implements some of the most recent advances in modern machine learning algorithms-Random Forest, Support Vector Machine, Stochastic Gradient Descent, Gradient Tree Boosting, so forth. A user can import training data from Pubchem Bioassay data collections directly from our interface or upload his or her own SD files which contain structures and activity information to create new models (either categorical or numerical). A user can then track the model generation process and run models on new data to predict activity. © 2014 Wiley Periodicals, Inc.

The design and implementation of urban earthquake disaster loss evaluation and emergency response decision support systems based on GIS

NASA Astrophysics Data System (ADS)

Yang, Kun; Xu, Quan-li; Peng, Shuang-yun; Cao, Yan-bo

2008-10-01

Based on the necessity analysis of GIS applications in earthquake disaster prevention, this paper has deeply discussed the spatial integration scheme of urban earthquake disaster loss evaluation models and visualization technologies by using the network development methods such as COM/DCOM, ActiveX and ASP, as well as the spatial database development methods such as OO4O and ArcSDE based on ArcGIS software packages. Meanwhile, according to Software Engineering principles, a solution of Urban Earthquake Emergency Response Decision Support Systems based on GIS technologies have also been proposed, which include the systems logical structures, the technical routes,the system realization methods and function structures etc. Finally, the testing systems user interfaces have also been offered in the paper.

3D-quantitative structure-activity relationship studies on benzothiadiazepine hydroxamates as inhibitors of tumor necrosis factor-alpha converting enzyme.

PubMed

Murumkar, Prashant R; Giridhar, Rajani; Yadav, Mange Ram

2008-04-01

A set of 29 benzothiadiazepine hydroxamates having selective tumor necrosis factor-alpha converting enzyme inhibitory activity were used to compare the quality and predictive power of 3D-quantitative structure-activity relationship, comparative molecular field analysis, and comparative molecular similarity indices models for the atom-based, centroid/atom-based, data-based, and docked conformer-based alignment. Removal of two outliers from the initial training set of molecules improved the predictivity of models. Among the 3D-quantitative structure-activity relationship models developed using the above four alignments, the database alignment provided the optimal predictive comparative molecular field analysis model for the training set with cross-validated r(2) (q(2)) = 0.510, non-cross-validated r(2) = 0.972, standard error of estimates (s) = 0.098, and F = 215.44 and the optimal comparative molecular similarity indices model with cross-validated r(2) (q(2)) = 0.556, non-cross-validated r(2) = 0.946, standard error of estimates (s) = 0.163, and F = 99.785. These models also showed the best test set prediction for six compounds with predictive r(2) values of 0.460 and 0.535, respectively. The contour maps obtained from 3D-quantitative structure-activity relationship studies were appraised for activity trends for the molecules analyzed. The comparative molecular similarity indices models exhibited good external predictivity as compared with that of comparative molecular field analysis models. The data generated from the present study helped us to further design and report some novel and potent tumor necrosis factor-alpha converting enzyme inhibitors.

Examining the relationships among built environment, physical activity, and body mass index in El Paso, TX.

PubMed

Rutt, Candace D; Coleman, Karen J

2005-06-01

The current study examined the relationships among built environment, physical activity, and body mass index (BMI) in a primarily Hispanic border community in El Paso, TX. Data from a 2001 community-wide health survey were matched to environmental data using geocoding techniques in ARC VIEW software. A total of 996 adults were surveyed by phone and 452 were successfully geocoded. The sample was 71% female, 79% Hispanic, 42 +/- 17 years old, moderately acculturated, and had socioeconomic status (SES) levels of semi-skilled workers. Increasing BMI was related to less moderate intensity physical activity (P = 0.05), higher SES (P = 0.0003), worse overall health (P = 0.0004), and living in areas with greater land-use mix (less residential; P = 0.03). The relationship between overall health and BMI was in part mediated by higher numbers of barriers to physical activity in those with poor health, which lead to a decrease in moderate physical activity. These variables explained 20% of the variance in BMI. This is one of the first studies to find a positive relationship between land-use mix and BMI in a predominantly Hispanic, low-income community. The positive association between BMI and land-use mix may be due to the inclusion of individual SES as a controlling variable in the analyses, suggesting that SES may have a differential effect on how the built environment influences BMI in low- to moderate-income minority communities.

Open Source Software and the Intellectual Commons.

ERIC Educational Resources Information Center

Dorman, David

2002-01-01

Discusses the Open Source Software method of software development and its relationship to control over information content. Topics include digital library resources; reference services; preservation; the legal and economic status of information; technical standards; access to digital data; control of information use; and copyright and patent laws.…

Matching software practitioner needs to researcher activities

NASA Technical Reports Server (NTRS)

Feather, M. S.; Menzies, T.; Connelly, J. R.

2003-01-01

We present an approach to matching software practitioners' needs to software researchers' activities. It uses an accepted taxonomical software classfication scheme as intermediary, in terms of which practitioners express needs, and researchers express activities.

Quantitative studies on structure-DPPH• scavenging activity relationships of food phenolic acids.

PubMed

Jing, Pu; Zhao, Shu-Juan; Jian, Wen-Jie; Qian, Bing-Jun; Dong, Ying; Pang, Jie

2012-11-01

Phenolic acids are potent antioxidants, yet the quantitative structure-activity relationships of phenolic acids remain unclear. The purpose of this study was to establish 3D-QSAR models able to predict phenolic acids with high DPPH• scavenging activity and understand their structure-activity relationships. The model has been established by using a training set of compounds with cross-validated q2 = 0.638/0.855, non-cross-validated r2 = 0.984/0.986, standard error of estimate = 0.236/0.216, and F = 139.126/208.320 for the best CoMFA/CoMSIA models. The predictive ability of the models was validated with the correlation coefficient r2(pred) = 0.971/0.996 (>0.6) for each model. Additionally, the contour map results suggested that structural characteristics of phenolics acids favorable for the high DPPH• scavenging activity might include: (1) bulky and/or electron-donating substituent groups on the phenol ring; (2) electron-donating groups at the meta-position and/or hydrophobic groups at the meta-/ortho-position; (3) hydrogen-bond donor/electron-donating groups at the ortho-position. The results have been confirmed based on structural analyses of phenolic acids and their DPPH• scavenging data from eight recent publications. The findings may provide deeper insight into the antioxidant mechanisms and provide useful information for selecting phenolic acids for free radical scavenging properties.

Reuse Metrics for Object Oriented Software

NASA Technical Reports Server (NTRS)

Bieman, James M.

1998-01-01

One way to increase the quality of software products and the productivity of software development is to reuse existing software components when building new software systems. In order to monitor improvements in reuse, the level of reuse must be measured. In this NASA supported project we (1) derived a suite of metrics which quantify reuse attributes for object oriented, object based, and procedural software, (2) designed prototype tools to take these measurements in Ada, C++, Java, and C software, (3) evaluated the reuse in available software, (4) analyzed the relationship between coupling, cohesion, inheritance, and reuse, (5) collected object oriented software systems for our empirical analyses, and (6) developed quantitative criteria and methods for restructuring software to improve reusability.

The effect of hippocampal function, volume and connectivity on posterior cingulate cortex functioning during episodic memory fMRI in mild cognitive impairment.

PubMed

Papma, Janne M; Smits, Marion; de Groot, Marius; Mattace Raso, Francesco U; van der Lugt, Aad; Vrooman, Henri A; Niessen, Wiro J; Koudstaal, Peter J; van Swieten, John C; van der Veen, Frederik M; Prins, Niels D

2017-09-01

Diminished function of the posterior cingulate cortex (PCC) is a typical finding in early Alzheimer's disease (AD). It is hypothesized that in early stage AD, PCC functioning relates to or reflects hippocampal dysfunction or atrophy. The aim of this study was to examine the relationship between hippocampus function, volume and structural connectivity, and PCC activation during an episodic memory task-related fMRI study in mild cognitive impairment (MCI). MCI patients (n = 27) underwent episodic memory task-related fMRI, 3D-T1w MRI, 2D T2-FLAIR MRI and diffusion tensor imaging. Stepwise linear regression analysis was performed to examine the relationship between PCC activation and hippocampal activation, hippocampal volume and diffusion measures within the cingulum along the hippocampus. We found a significant relationship between PCC and hippocampus activation during successful episodic memory encoding and correct recognition in MCI patients. We found no relationship between the PCC and structural hippocampal predictors. Our results indicate a relationship between PCC and hippocampus activation during episodic memory engagement in MCI. This may suggest that during episodic memory, functional network deterioration is the most important predictor of PCC functioning in MCI. • PCC functioning during episodic memory relates to hippocampal functioning in MCI. • PCC functioning during episodic memory does not relate to hippocampal structure in MCI. • Functional network changes are an important predictor of PCC functioning in MCI.

LIBP-Pred: web server for lipid binding proteins using structural network parameters; PDB mining of human cancer biomarkers and drug targets in parasites and bacteria.

PubMed

González-Díaz, Humberto; Munteanu, Cristian R; Postelnicu, Lucian; Prado-Prado, Francisco; Gestal, Marcos; Pazos, Alejandro

2012-03-01

Lipid-Binding Proteins (LIBPs) or Fatty Acid-Binding Proteins (FABPs) play an important role in many diseases such as different types of cancer, kidney injury, atherosclerosis, diabetes, intestinal ischemia and parasitic infections. Thus, the computational methods that can predict LIBPs based on 3D structure parameters became a goal of major importance for drug-target discovery, vaccine design and biomarker selection. In addition, the Protein Data Bank (PDB) contains 3000+ protein 3D structures with unknown function. This list, as well as new experimental outcomes in proteomics research, is a very interesting source to discover relevant proteins, including LIBPs. However, to the best of our knowledge, there are no general models to predict new LIBPs based on 3D structures. We developed new Quantitative Structure-Activity Relationship (QSAR) models based on 3D electrostatic parameters of 1801 different proteins, including 801 LIBPs. We calculated these electrostatic parameters with the MARCH-INSIDE software and they correspond to the entire protein or to specific protein regions named core, inner, middle, and surface. We used these parameters as inputs to develop a simple Linear Discriminant Analysis (LDA) classifier to discriminate 3D structure of LIBPs from other proteins. We implemented this predictor in the web server named LIBP-Pred, freely available at , along with other important web servers of the Bio-AIMS portal. The users can carry out an automatic retrieval of protein structures from PDB or upload their custom protein structural models from their disk created with LOMETS server. We demonstrated the PDB mining option performing a predictive study of 2000+ proteins with unknown function. Interesting results regarding the discovery of new Cancer Biomarkers in humans or drug targets in parasites have been discussed here in this sense.

Simulated Screens of DNA Encoded Libraries: The Potential Influence of Chemical Synthesis Fidelity on Interpretation of Structure-Activity Relationships.

PubMed

Satz, Alexander L

2016-07-11

Simulated screening of DNA encoded libraries indicates that the presence of truncated byproducts complicates the relationship between library member enrichment and equilibrium association constant (these truncates result from incomplete chemical reactions during library synthesis). Further, simulations indicate that some patterns observed in reported experimental data may result from the presence of truncated byproducts in the library mixture and not structure-activity relationships. Potential experimental methods of minimizing the presence of truncates are assessed via simulation; the relationship between enrichment and equilibrium association constant for libraries of differing purities is investigated. Data aggregation techniques are demonstrated that allow for more accurate analysis of screening results, in particular when the screened library contains significant quantities of truncates.

The Significance of G Protein-Coupled Receptor Crystallography for Drug Discovery

PubMed Central

Salon, John A.; Lodowski, David T.

2011-01-01

Crucial as molecular sensors for many vital physiological processes, seven-transmembrane domain G protein-coupled receptors (GPCRs) comprise the largest family of proteins targeted by drug discovery. Together with structures of the prototypical GPCR rhodopsin, solved structures of other liganded GPCRs promise to provide insights into the structural basis of the superfamily's biochemical functions and assist in the development of new therapeutic modalities and drugs. One of the greatest technical and theoretical challenges to elucidating and exploiting structure-function relationships in these systems is the emerging concept of GPCR conformational flexibility and its cause-effect relationship for receptor-receptor and receptor-effector interactions. Such conformational changes can be subtle and triggered by relatively small binding energy effects, leading to full or partial efficacy in the activation or inactivation of the receptor system at large. Pharmacological dogma generally dictates that these changes manifest themselves through kinetic modulation of the receptor's G protein partners. Atomic resolution information derived from increasingly available receptor structures provides an entrée to the understanding of these events and practically applying it to drug design. Supported by structure-activity relationship information arising from empirical screening, a unified structural model of GPCR activation/inactivation promises to both accelerate drug discovery in this field and improve our fundamental understanding of structure-based drug design in general. This review discusses fundamental problems that persist in drug design and GPCR structural determination. PMID:21969326

Development problem analysis of correlation leak detector’s software

NASA Astrophysics Data System (ADS)

Faerman, V. A.; Avramchuk, V. S.; Marukyan, V. M.

2018-05-01

In the article, the practical application and the structure of the correlation leak detectors’ software is studied and the task of its designing is analyzed. In the first part of the research paper, the expediency of the facilities development of correlation leak detectors for the following operating efficiency of public utilities exploitation is shown. The analysis of the functional structure of correlation leak detectors is conducted and its program software tasks are defined. In the second part of the research paper some development steps of the software package – requirement forming, program structure definition and software concept creation – are examined in the context of the usage experience of the hardware-software prototype of correlation leak detector.

Efficient Predictions of Excited State for Nanomaterials Using Aces 3 and 4

DTIC Science & Technology

2017-12-20

by first-principle methods in the software package ACES by using large parallel computers, growing tothe exascale. 15. SUBJECT TERMS Computer...modeling, excited states, optical properties, structure, stability, activation barriers first principle methods , parallel computing 16. SECURITY...2 Progress with new density functional methods

Distributed Collaborative Homework Activities in a Problem-Based Usability Engineering Course

ERIC Educational Resources Information Center

Carroll, John M.; Jiang, Hao; Borge, Marcela

2015-01-01

Teams of students in an upper-division undergraduate Usability Engineering course used a collaborative environment to carry out a series of three distributed collaborative homework assignments. Assignments were case-based analyses structured using a jigsaw design; students were provided a collaborative software environment and introduced to a…

Understanding software faults and their role in software reliability modeling

NASA Technical Reports Server (NTRS)

Munson, John C.

1994-01-01

This study is a direct result of an on-going project to model the reliability of a large real-time control avionics system. In previous modeling efforts with this system, hardware reliability models were applied in modeling the reliability behavior of this system. In an attempt to enhance the performance of the adapted reliability models, certain software attributes were introduced in these models to control for differences between programs and also sequential executions of the same program. As the basic nature of the software attributes that affect software reliability become better understood in the modeling process, this information begins to have important implications on the software development process. A significant problem arises when raw attribute measures are to be used in statistical models as predictors, for example, of measures of software quality. This is because many of the metrics are highly correlated. Consider the two attributes: lines of code, LOC, and number of program statements, Stmts. In this case, it is quite obvious that a program with a high value of LOC probably will also have a relatively high value of Stmts. In the case of low level languages, such as assembly language programs, there might be a one-to-one relationship between the statement count and the lines of code. When there is a complete absence of linear relationship among the metrics, they are said to be orthogonal or uncorrelated. Usually the lack of orthogonality is not serious enough to affect a statistical analysis. However, for the purposes of some statistical analysis such as multiple regression, the software metrics are so strongly interrelated that the regression results may be ambiguous and possibly even misleading. Typically, it is difficult to estimate the unique effects of individual software metrics in the regression equation. The estimated values of the coefficients are very sensitive to slight changes in the data and to the addition or deletion of variables in the regression equation. Since most of the existing metrics have common elements and are linear combinations of these common elements, it seems reasonable to investigate the structure of the underlying common factors or components that make up the raw metrics. The technique we have chosen to use to explore this structure is a procedure called principal components analysis. Principal components analysis is a decomposition technique that may be used to detect and analyze collinearity in software metrics. When confronted with a large number of metrics measuring a single construct, it may be desirable to represent the set by some smaller number of variables that convey all, or most, of the information in the original set. Principal components are linear transformations of a set of random variables that summarize the information contained in the variables. The transformations are chosen so that the first component accounts for the maximal amount of variation of the measures of any possible linear transform; the second component accounts for the maximal amount of residual variation; and so on. The principal components are constructed so that they represent transformed scores on dimensions that are orthogonal. Through the use of principal components analysis, it is possible to have a set of highly related software attributes mapped into a small number of uncorrelated attribute domains. This definitively solves the problem of multi-collinearity in subsequent regression analysis. There are many software metrics in the literature, but principal component analysis reveals that there are few distinct sources of variation, i.e. dimensions, in this set of metrics. It would appear perfectly reasonable to characterize the measurable attributes of a program with a simple function of a small number of orthogonal metrics each of which represents a distinct software attribute domain.

Tutorial for the structure elucidation of small molecules by means of the LSD software.

PubMed

Nuzillard, Jean-Marc; Plainchont, Bertrand

2018-06-01

Automatic structure elucidation of small molecules by means of the "logic for structure elucidation" (LSD) software is introduced in the context of the automatic exploitation of chemical shift correlation data and with minimal input from chemical shift values. The first step in solving a structural problem by means of LSD is the extraction of pertinent data from the 1D and 2D spectra. This operation requires the labeling of the resonances and of their correlations; its reliability highly depends on the quality of the spectra. The combination of COSY, HSQC, and HMBC spectra results in proximity relationships between nonhydrogen atoms that are associated in order to build the possible solutions of a problem. A simple molecule, camphor, serves as an example for the writing of an LSD input file and to show how solution structures are obtained. An input file for LSD must contain a nonambiguous description of each atom, or atom status, which includes the chemical element symbol, the hybridization state, the number of bound hydrogen atoms and the formal electric charge. In case of atom status ambiguity, the pyLSD program performs clarification by systematically generating the status of the atoms. PyLSD also proposes the use of the nmrshiftdb algorithm in order to rank the solutions of a problem according to the quality of the fit between the experimental carbon-13 chemical shifts, and the ones predicted from the proposed structures. To conclude, some hints toward future uses and developments of computer-assisted structure elucidation by LSD are proposed. Copyright © 2017 John Wiley & Sons, Ltd.

Teaching Introductory Mineralogy With the GeoWall

NASA Astrophysics Data System (ADS)

Anderson, C. D.; Haymon, R. M.

2003-12-01

Mineralogy, like many topics in Earth Sciences, contains inherently three-dimensional topics that are difficult to teach. Concepts such as crystal symmetry and forms, Miller indices, the polymerization of silica tetrahedra and resulting structures of silicate mineral groups, and the interaction of light and minerals are particularly difficult. Two-dimensional diagrams are limited in their effectiveness, and physical models, while effective, are expensive and do not work as well in large class settings. The GeoWall system brings the effectiveness of physical models to the large classroom. In Fall 2003, we will integrate the GeoWall into our introductory mineralogy classes at UCSB using a combination of commercial software, atomic structure models available on the web, and custom content created in-house. The commercial software SHAPE (www.shapesoftware.com) allows users to build and display crystal shapes and their symmetry. Though not designed for the GeoWall, the software's stereopair display mode works perfectly on the system. Using the Chime web browser plug-in (www.mdl.com), computer models of silicate minerals available from the Virtual Museum of Minerals and Molecules (www.soils.umn.eduvirtual_museum) provide an interactive display of silicate mineral structure that illustrates the tetrahedral framework. Again, while not developed for the GeoWall, the Chime plug-in works seamlessly with the GeoWall hardware. 3-D GeoWall images that display light paths through minerals, and reveal relationships between crystal symmetry and optical indicatrix properties, have been developed in-house using a combination of SHAPE and 3D modeling software. The 3-D GeoWall images should convey in an instant these difficult concepts that students historically have struggled to visualize. Initial assessment of the GeoWall's effectiveness as a mineralogy teaching aid at UCSB in Fall 2003 will come from the instructor's impressions and by comparing test scores with classes from previous years.

Design Investigation on Applicable Mesh Structures for Medical Stent Applications

NASA Astrophysics Data System (ADS)

Asano, Shoji; He, Jianmei

2017-11-01

In recent years, utilization of medical stents is one of effective treatments for stenosis and occlusion occurring in a living body’s lumen indispensable for maintenance of human life such as superficial femoral artery (SFA) occlusion. However, there are concerns about the occurrence of fatigue fractures caused by stress concentrations, neointimal hyperplasia and the like due to the shape structure and the manufacturing method in the conventional stents, and a stent having high strength and high flexibility is required. Therefore, in this research, applicable mesh structures for medical stents based on the design concepts of high strength, high flexibility are interested to solve various problem of conventional stent. According to the shape and dimensions of SFA occlusion therapy stent and indwelling delivery catheter, shape design of the meshed stent are performed using 3-dimensional CAD software Solid Works first. Then analytical examination on storage characteristics and compression characteristics of such mesh structure applied stent models were carried out through finite element analysis software ANSYS Workbench. Meshed stent models with higher strength and higher flexibility with integral molding are investigated analytically. It was found that the storage characteristics and compression characteristics of meshed stent modles are highly dependent on the basic mesh shapes with same surface void ratio. Trade-off relationship between flexibility and storage characteristics is found exited, it is required to provide appropriate curvatures during basic mesh shape design.

Is There Consistency between the Binding Affinity and Inhibitory Potential of Natural Polyphenols as α-amylase Inhibitors?

PubMed

Xu, Wei; Shao, Rong; Xiao, Jianbo

2016-07-26

The inhibitory potential of natural polyphenols for α-amylases has attracted great interests among researchers. The structure-affinity properties of natural polyphenols binding to α-amylase and the structure-activity relationship of dietary polyphenols inhibiting α-amylase were deeply investigated. There is a lack of consistency between the structure-affinity relationship and the structure-activity relationship of natural polyphenols as α-amylase inhibitors. Is it consistent between the binding affinity and inhibitory potential of natural polyphenols as with α-amylase inhibitors? It was found that the consistency between the binding affinity and inhibitory potential of natural polyphenols as with α-amylase inhibitors is not equivocal. For example, there is no consistency between the binding affinity and the inhibitory potential of quercetin and its glycosides as α-amylase inhibitors. However, catechins with higher α-amylase inhibitory potential exhibited higher affinity with α-amylase.

Computer Forensics Education - the Open Source Approach

NASA Astrophysics Data System (ADS)

Huebner, Ewa; Bem, Derek; Cheung, Hon

In this chapter we discuss the application of the open source software tools in computer forensics education at tertiary level. We argue that open source tools are more suitable than commercial tools, as they provide the opportunity for students to gain in-depth understanding and appreciation of the computer forensic process as opposed to familiarity with one software product, however complex and multi-functional. With the access to all source programs the students become more than just the consumers of the tools as future forensic investigators. They can also examine the code, understand the relationship between the binary images and relevant data structures, and in the process gain necessary background to become the future creators of new and improved forensic software tools. As a case study we present an advanced subject, Computer Forensics Workshop, which we designed for the Bachelor's degree in computer science at the University of Western Sydney. We based all laboratory work and the main take-home project in this subject on open source software tools. We found that without exception more than one suitable tool can be found to cover each topic in the curriculum adequately. We argue that this approach prepares students better for forensic field work, as they gain confidence to use a variety of tools, not just a single product they are familiar with.

Leader Delegation and Trust in Global Software Teams

ERIC Educational Resources Information Center

Zhang, Suling

2008-01-01

Virtual teams are an important work structure in global software development. The distributed team structure enables access to a diverse set of expertise which is often not available in one location, to a cheaper labor force, and to a potentially accelerated development process that uses a twenty-four hour work structure. Many software teams…

First discovery of insecticidal activity of 9,9'-epoxylignane and dihydroguaiaretic acid against houseflies and the structure-activity relationship.

PubMed

Wukirsari, Tuti; Nishiwaki, Hisashi; Hasebe, Ayaka; Shuto, Yoshihiro; Yamauchi, Satoshi

2013-05-08

The insecticidal activity of (-)-(8R,8'R)-3,3'-dimethoxy-9,9'-epoxylignane-4,4'-diol (1) against houseflies was clarified for the first time. The activities of other stereoisomers were weaker than that of the (8R,8'R)-stereoisomer. In the course of research into structure-activity relationships involving 30 newly synthesized (8R,8'R)-derivatives, 5-fold higher activity (ED50 = 0.91 nmol/fly) was observed for (-)-(8R,8'R)-3,3',4-trimethoxy-9,9'-epoxylignan-4'-ol (21) than for the naturally occurring compound (1). The activity of 1 was weaker than that of (-)-(8R,8'R)-dihydroguaiaretic acid ((-)-DGA) (4); however, compound 21 showed almost the same level of activity as 4.

Software safety

NASA Technical Reports Server (NTRS)

Leveson, Nancy

1987-01-01

Software safety and its relationship to other qualities are discussed. It is shown that standard reliability and fault tolerance techniques will not solve the safety problem for the present. A new attitude requires: looking at what you do NOT want software to do along with what you want it to do; and assuming things will go wrong. New procedures and changes to entire software development process are necessary: special software safety analysis techniques are needed; and design techniques, especially eliminating complexity, can be very helpful.

Structure-activity relationships of lanostane-type triterpenoids from Ganoderma lingzhi as α-glucosidase inhibitors.

PubMed

Fatmawati, Sri; Kondo, Ryuichiro; Shimizu, Kuniyoshi

2013-11-01

A series of lanostane-type triterpenoids, identified as ganoderma alcohols and ganoderma acids, were isolated from the fruiting body of Ganoderma lingzhi. Some of these compounds were confirmed as active inhibitors of the in vitro human recombinant aldose reductase. This paper aims to explain the structural requirement for α-glucosidase inhibition. Our structure-activity studies of ganoderma alcohols showed that the OH substituent at C-3 and the double-bond moiety at C-24 and C-25 are necessary to increase α-glucosidase inhibitory activity. The structure-activity relationships of ganoderma acids revealed that the OH substituent at C-11 is an important feature and that the carboxylic group in the side chain is essential for the recognition of α-glucosidase inhibitory activity. Moreover, the double-bond moiety at C-20 and C-22 in the side chain and the OH substituent at C-3 of ganoderma acids improve α-glucosidase inhibitory activity. These results provide an approach with which to consider the structural requirements of lanostane-type triterpenoids from G. lingzhi. An understanding of these requirements is considered necessary in order to improve a new type of α-glucosidase inhibitor. Copyright © 2013 Elsevier Ltd. All rights reserved.

Cytotoxic and antifungal activities of melleolide antibiotics follow dissimilar structure-activity relationships.

PubMed

Bohnert, Markus; Nützmann, Hans-Wilhelm; Schroeckh, Volker; Horn, Fabian; Dahse, Hans-Martin; Brakhage, Axel A; Hoffmeister, Dirk

2014-09-01

The fungal genus Armillaria is unique in that it is the only natural source of melleolide antibiotics, i.e., protoilludene alcohols esterified with orsellinic acid or its derivatives. This class of natural products is known to exert antimicrobial and cytotoxic effects. Here, we present a refined relationship between the structure and the antimicrobial activity of the melleolides. Using both agar diffusion and broth dilution assays, we identified the Δ(2,4)-double bond of the protoilludene moiety as a key structural feature for antifungal activity against Aspergillus nidulans, Aspergillus flavus, and Penicillium notatum. These findings contrast former reports on cytotoxic activities and may indicate a different mode of action towards susceptible fungi. We also report the isolation and structure elucidation of five melleolides (6'-dechloroarnamial, 6'-chloromelleolide F, 10-hydroxy-5'-methoxy-6'-chloroarmillane, and 13-deoxyarmellides A and B), along with the finding that treatment with an antifungal melleolide impacts transcription of A. nidulans natural product genes. Copyright © 2014 Elsevier Ltd. All rights reserved.

Building biomedical web communities using a semantically aware content management system.

PubMed

Das, Sudeshna; Girard, Lisa; Green, Tom; Weitzman, Louis; Lewis-Bowen, Alister; Clark, Tim

2009-03-01

Web-based biomedical communities are becoming an increasingly popular vehicle for sharing information amongst researchers and are fast gaining an online presence. However, information organization and exchange in such communities is usually unstructured, rendering interoperability between communities difficult. Furthermore, specialized software to create such communities at low cost-targeted at the specific common information requirements of biomedical researchers-has been largely lacking. At the same time, a growing number of biological knowledge bases and biomedical resources are being structured for the Semantic Web. Several groups are creating reference ontologies for the biomedical domain, actively publishing controlled vocabularies and making data available in Resource Description Framework (RDF) language. We have developed the Science Collaboration Framework (SCF) as a reusable platform for advanced structured online collaboration in biomedical research that leverages these ontologies and RDF resources. SCF supports structured 'Web 2.0' style community discourse amongst researchers, makes heterogeneous data resources available to the collaborating scientist, captures the semantics of the relationship among the resources and structures discourse around the resources. The first instance of the SCF framework is being used to create an open-access online community for stem cell research-StemBook (http://www.stembook.org). We believe that such a framework is required to achieve optimal productivity and leveraging of resources in interdisciplinary scientific research. We expect it to be particularly beneficial in highly interdisciplinary areas, such as neurodegenerative disease and neurorepair research, as well as having broad utility across the natural sciences.

Deriving the Cost of Software Maintenance for Software Intensive Systems

DTIC Science & Technology

2011-08-29

more of software maintenance). Figure 4. SEER-SEM Maintenance Effort by Year Report (Reifer, Allen, Fersch, Hitchings, Judy , & Rosa, 2010...understand the linear relationship between two variables. The formula for the simple Pearson product-moment correlation is represented in Equation 5...standardization is required across the software maintenance community in order to ensure that the data being recorded can be employed beyond the agency or

Software Program: Software Management Guidebook

NASA Technical Reports Server (NTRS)

1996-01-01

The purpose of this NASA Software Management Guidebook is twofold. First, this document defines the core products and activities required of NASA software projects. It defines life-cycle models and activity-related methods but acknowledges that no single life-cycle model is appropriate for all NASA software projects. It also acknowledges that the appropriate method for accomplishing a required activity depends on characteristics of the software project. Second, this guidebook provides specific guidance to software project managers and team leaders in selecting appropriate life cycles and methods to develop a tailored plan for a software engineering project.

A study of the relationship between the performance and dependability of a fault-tolerant computer

NASA Technical Reports Server (NTRS)

Goswami, Kumar K.

1994-01-01

This thesis studies the relationship by creating a tool (FTAPE) that integrates a high stress workload generator with fault injection and by using the tool to evaluate system performance under error conditions. The workloads are comprised of processes which are formed from atomic components that represent CPU, memory, and I/O activity. The fault injector is software-implemented and is capable of injecting any memory addressable location, including special registers and caches. This tool has been used to study a Tandem Integrity S2 Computer. Workloads with varying numbers of processes and varying compositions of CPU, memory, and I/O activity are first characterized in terms of performance. Then faults are injected into these workloads. The results show that as the number of concurrent processes increases, the mean fault latency initially increases due to increased contention for the CPU. However, for even higher numbers of processes (less than 3 processes), the mean latency decreases because long latency faults are paged out before they can be activated.

Simulation of the communication system between an AUV group and a surface station

NASA Astrophysics Data System (ADS)

Burtovaya, D.; Demin, A.; Demeshko, M.; Moiseev, A.; Kudryashova, A.

2017-01-01

An object model for simulation of the communications system of an autonomous underwater vehicles (AUV) group with a surface station is proposed in the paper. Implementation of the model is made on the basis of the software package “Object Distribution Simulation”. All structural relationships and behavior details are described. The application was developed on the basis of the proposed model and is now used for computational experiments on the simulation of the communications system between the autonomous underwater vehicles group and a surface station.

Hypermedia = hypercommunication

NASA Technical Reports Server (NTRS)

Laff, Mark R.

1990-01-01

New hardware and software technology gave application designers the freedom to use new realism in human computer interaction. High-quality images, motion video, stereo sound and music, speech, touch, gesture provide richer data channels between the person and the machine. Ultimately, this will lead to richer communication between people with the computer as an intermediary. The whole point of hyper-books, hyper-newspapers, virtual worlds, is to transfer the concept and relationships, the 'data structure', from the mind of creator to that of user. Some of the characteristics of this rich information channel are discussed, and some examples are presented.

The Network Structure Underlying the Earth Observation Assessment

NASA Astrophysics Data System (ADS)

Vitkin, S.; Doane, W. E. J.; Mary, J. C.

2017-12-01

The Earth Observations Assessment (EOA 2016) is a multiyear project designed to assess the effectiveness of civil earth observation data sources (instruments, sensors, models, etc.) on societal benefit areas (SBAs) for the United States. Subject matter experts (SMEs) provided input and scored how data sources inform products, product groups, key objectives, SBA sub-areas, and SBAs in an attempt to quantify the relationships between data sources and SBAs. The resulting data were processed by Integrated Applications Incorporated (IAI) using MITRE's PALMA software to create normalized relative impact scores for each of these relationships. However, PALMA processing obscures the natural network representation of the data. Any network analysis that might identify patterns of interaction among data sources, products, and SBAs is therefore impossible. Collaborating with IAI, we cleaned and recreated a network from the original dataset. Using R and Python we explore the underlying structure of the network and apply frequent itemset mining algorithms to identify groups of data sources and products that interact. We reveal interesting patterns and relationships in the EOA dataset that were not immediately observable from the EOA 2016 report and provide a basis for further exploration of the EOA network dataset.

Morphological relationships in the chromospheric H-alpha fine structure

NASA Technical Reports Server (NTRS)

Foukal, P.

1971-01-01

A continuous relationship is proposed between the basic elements of the dark fine structure of the quiet and active chromosphere. A progression from chromospheric bushes to fibrils, then to chromospheric threads and active region filaments, and finally to diffuse quiescent filaments, is described. It is shown that the horizontal component of the field on opposite sides of an active region quiescent filament can be in the same direction and closely parallel to the filament axis. Consequently, it is unnecessary to postulate twisted or otherwise complex field configurations to reconcile the support mechanism of filaments with the observed motion along their axis.

Rational design, synthesis, biologic evaluation, and structure-activity relationship studies of novel 1-indanone alpha(1)-adrenoceptor antagonists.

PubMed

Li, Minyong; Xia, Lin

2007-11-01

In the present report, a novel series of 1-indanone alpha(1)-adrenoceptor antagonists were designed and synthesized based on 3D-pharmacophore model. Their in vitro alpha(1)-adrenoceptor antagonistic assay showed that three compounds (2a, 2m, and 2o) had similar or improved alpha(1)-adrenoceptor antagonistic activities relative to the positive control prazosin. Based on these results, a three-dimensional quantitative structure-activity relationship study was performed using a Self-Organizing Molecular Field Analysis method to provide insight for the future development of alpha(1)-adrenoceptor antagonists.

Three-dimensional perspective software for representation of digital imagery data. [Olympic National Park, Washington

NASA Technical Reports Server (NTRS)

Junkin, B. G.

1980-01-01

A generalized three dimensional perspective software capability was developed within the framework of a low cost computer oriented geographically based information system using the Earth Resources Laboratory Applications Software (ELAS) operating subsystem. This perspective software capability, developed primarily to support data display requirements at the NASA/NSTL Earth Resources Laboratory, provides a means of displaying three dimensional feature space object data in two dimensional picture plane coordinates and makes it possible to overlay different types of information on perspective drawings to better understand the relationship of physical features. An example topographic data base is constructed and is used as the basic input to the plotting module. Examples are shown which illustrate oblique viewing angles that convey spatial concepts and relationships represented by the topographic data planes.

Pedagogical Beliefs, Activity Choice and Structure, and Adult-Child Interaction in Nursery Classrooms

ERIC Educational Resources Information Center

Blay, Josepha A.; Ireson, Judith

2009-01-01

A qualitative analysis of four cooking activities undertaken in two nursery classes reveals relationships between the adults' pedagogical beliefs, the choice and structuring of activities, and the nature of adult-child participation. Four adults each planned and carried out separately, one cooking activity of their choice with a small group of…

Depressive symptoms, lifestyle structure, and ART adherence among HIV-infected individuals: a longitudinal mediation analysis.

PubMed

Magidson, Jessica F; Blashill, Aaron J; Safren, Steven A; Wagner, Glenn J

2015-01-01

Despite the well-documented relationship between depression and antiretroviral therapy (ART) nonadherence, few studies have identified explanatory pathways through which depression affects adherence. The current study tested lifestyle structure-the degree of organization and routinization of daily activities-as a mediator of this relationship, given previous evidence of lifestyle structure being associated with both depression and ART nonadherence. HIV-infected individuals starting or re-starting ART in the California Collaborative Treatment Group 578 study (n = 199) were assessed over 48 weeks. Adherence was measured using electronic monitoring caps to determine dose timing and doses taken, and viral load was assessed. The mediating role of lifestyle structure was tested using generalized linear mixed-effects modeling and bootstrapping. Lifestyle significantly mediated the relationship between depression and both measures of ART adherence behavior. Interventions that minimize disruptions to lifestyle structure and link adherence to daily activities may be useful for individuals with depression and ART nonadherence.

Abnormalities of thalamic activation and cognition in schizophrenia.

PubMed

Andrews, Jessica; Wang, Lei; Csernansky, John G; Gado, Mokhtar H; Barch, Deanna M

2006-03-01

Functional and structural magnetic resonance imaging (MRI) was used to investigate relationships among structure, functional activation, and cognitive deficits related to the thalamus in individuals with schizophrenia and healthy comparison subjects. Thirty-six schizophrenia subjects and 28 healthy comparison subjects matched by age, gender, race, and parental socioeconomic status underwent structural and functional MRI while performing a series of memory tasks, including an N-back task (working memory), intentional memorization of a series of pictures or words (episodic encoding), and a yes/no recognition task. Functional activation magnitudes in seven regions of interest within the thalamic complex, as defined by anatomical and functional criteria, were computed for each group. Participants with schizophrenia exhibited decreased activation within the whole thalamus, the anterior nuclei, and the medial dorsal nucleus. These nuclei overlap with subregions of the thalamic surface that the authors previously reported to exhibit morphological abnormalities in schizophrenia. However, there were no significant correlations between specific dimensions of thalamic shape variation (i.e., eigenvectors) and the activation patterns within thalamic regions of interest. Better performance on the working memory task among individuals with schizophrenia was significantly associated with increased activation in the anterior nuclei, the centromedian nucleus, the pulvinar, and the ventrolateral nuclei. These results suggest that there are limited relationships between morphological and functional abnormalities of the thalamus in schizophrenia subjects and highlight the importance of investigating relationships between brain structure and function.

Using SysML for MBSE analysis of the LSST system

NASA Astrophysics Data System (ADS)

Claver, Charles F.; Dubois-Felsmann, Gregory; Delgado, Francisco; Hascall, Pat; Marshall, Stuart; Nordby, Martin; Schalk, Terry; Schumacher, German; Sebag, Jacques

2010-07-01

The Large Synoptic Survey Telescope is a complex hardware - software system of systems, making up a highly automated observatory in the form of an 8.4m wide-field telescope, a 3.2 billion pixel camera, and a peta-scale data processing and archiving system. As a project, the LSST is using model based systems engineering (MBSE) methodology for developing the overall system architecture coded with the Systems Modeling Language (SysML). With SysML we use a recursive process to establish three-fold relationships between requirements, logical & physical structural component definitions, and overall behavior (activities and sequences) at successively deeper levels of abstraction and detail. Using this process we have analyzed and refined the LSST system design, ensuring the consistency and completeness of the full set of requirements and their match to associated system structure and behavior. As the recursion process proceeds to deeper levels we derive more detailed requirements and specifications, and ensure their traceability. We also expose, define, and specify critical system interfaces, physical and information flows, and clarify the logic and control flows governing system behavior. The resulting integrated model database is used to generate documentation and specifications and will evolve to support activities from construction through final integration, test, and commissioning, serving as a living representation of the LSST as designed and built. We discuss the methodology and present several examples of its application to specific systems engineering challenges in the LSST design.

Using a commodity high-definition television for collaborative structural biology

PubMed Central

Yennamalli, Ragothaman; Arangarasan, Raj; Bryden, Aaron; Gleicher, Michael; Phillips, George N.

2014-01-01

Visualization of protein structures using stereoscopic systems is frequently needed by structural biologists working to understand a protein’s structure–function relationships. Often several scientists are working as a team and need simultaneous interaction with each other and the graphics representations. Most existing molecular visualization tools support single-user tasks, which are not suitable for a collaborative group. Expensive caves, domes or geowalls have been developed, but the availability and low cost of high-definition televisions (HDTVs) and game controllers in the commodity entertainment market provide an economically attractive option to achieve a collaborative environment. This paper describes a low-cost environment, using standard consumer game controllers and commercially available stereoscopic HDTV monitors with appropriate signal converters for structural biology collaborations employing existing binary distributions of commonly used software packages like Coot, PyMOL, Chimera, VMD, O, Olex2 and others. PMID:24904249

The Relationships Between Earthquakes, Faults, and Recent Glacial Fluctuations in Southern Alaska

NASA Astrophysics Data System (ADS)

Wiest, K. R.; Sauber, J. M.; Doser, D. I.; Hurtado, J. M.; Velasco, A. A.

2004-12-01

In southern Alaska, northwestward-directed subduction of the Pacific plate is accompanied by accretion of the Yakutat terrane to continental Alaska. In the tectonically complex region between the transcurrent Fairweather fault and the Alaska-Aleutian subduction zone, active crustal shortening and strike-slip faulting occurs. Since a series of large earthquakes in 1899 (Mw = 8.1, Yakataga; Mw=8.1 Yakutat), there has been only one large event (1979 St. Elias Mw = 7.4) in the Yakutat region between the aftershock zones of the 1964 Prince William Sound (Mw = 9.2) and 1958 Fairweather (Mw = 8.2) earthquakes. In this region, the glaciers are extensive and many of them have undergone significant retreat in the last 100 years. This study investigates the relationships between small to moderate magnitude events, ongoing crustal deformation, active geological structures in the region, and recent glacial fluctuations. To map earthquake locations with respect to current glacier positions, we will incorporate Ice Cloud and land Elevation Satellite (ICESat) data into an updated Digital Elevation Model (DEM) of key glaciated regions that has been created using Advanced Spaceborne Thermal Emission and Reflection Radiometer (ASTER) images in conjunction with Shuttle Radar Topography Mission (SRTM) data. For the seismological investigation, we focused on relocating events that have occurred since the last large earthquake at St. Elias in 1979 using data obtained from the Alaska Earthquake Information Center (AEIC). P-wave polarity first motion focal mechanisms were generated for the relocated events and evaluated. Our preliminary relocations suggest a dipping slab in cross-section and also show a number of shallow event clusters around local glaciers. The focal mechanisms are quite variable but, in general, indicate strike-slip and oblique-slip focal mechanisms. Some of our highest quality focal mechanisms show dip-slip faulting and are from shallow events located near glacial boundaries. For mapping the correlation of earthquakes to geological structures, we will use 3D visualization software to plot relocated events and correlate them with shallow structures in the region.

ICEG2D (v2.0) - An Integrated Software Package for Automated Prediction of Flow Fields for Single-Element Airfoils With Ice Accretion

NASA Technical Reports Server (NTRS)

Thompson David S.; Soni, Bharat K.

2001-01-01

An integrated geometry/grid/simulation software package, ICEG2D, is being developed to automate computational fluid dynamics (CFD) simulations for single- and multi-element airfoils with ice accretions. The current version, ICEG213 (v2.0), was designed to automatically perform four primary functions: (1) generate a grid-ready surface definition based on the geometrical characteristics of the iced airfoil surface, (2) generate high-quality structured and generalized grids starting from a defined surface definition, (3) generate the input and restart files needed to run the structured grid CFD solver NPARC or the generalized grid CFD solver HYBFL2D, and (4) using the flow solutions, generate solution-adaptive grids. ICEG2D (v2.0) can be operated in either a batch mode using a script file or in an interactive mode by entering directives from a command line within a Unix shell. This report summarizes activities completed in the first two years of a three-year research and development program to address automation issues related to CFD simulations for airfoils with ice accretions. As well as describing the technology employed in the software, this document serves as a users manual providing installation and operating instructions. An evaluation of the software is also presented.

Recent Advances in Marine Algae Polysaccharides: Isolation, Structure, and Activities.

PubMed

Xu, Shu-Ying; Huang, Xuesong; Cheong, Kit-Leong

2017-12-13

Marine algae have attracted a great deal of interest as excellent sources of nutrients. Polysaccharides are the main components in marine algae, hence a great deal of attention has been directed at isolation and characterization of marine algae polysaccharides because of their numerous health benefits. In this review, extraction and purification approaches and chemico-physical properties of marine algae polysaccharides (MAPs) are summarized. The biological activities, which include immunomodulatory, antitumor, antiviral, antioxidant, and hypolipidemic, are also discussed. Additionally, structure-function relationships are analyzed and summarized. MAPs' biological activities are closely correlated with their monosaccharide composition, molecular weights, linkage types, and chain conformation. In order to promote further exploitation and utilization of polysaccharides from marine algae for functional food and pharmaceutical areas, high efficiency, and low-cost polysaccharide extraction and purification methods, quality control, structure-function activity relationships, and specific mechanisms of MAPs activation need to be extensively investigated.

Task allocation model for minimization of completion time in distributed computer systems

NASA Astrophysics Data System (ADS)

Wang, Jai-Ping; Steidley, Carl W.

1993-08-01

A task in a distributed computing system consists of a set of related modules. Each of the modules will execute on one of the processors of the system and communicate with some other modules. In addition, precedence relationships may exist among the modules. Task allocation is an essential activity in distributed-software design. This activity is of importance to all phases of the development of a distributed system. This paper establishes task completion-time models and task allocation models for minimizing task completion time. Current work in this area is either at the experimental level or without the consideration of precedence relationships among modules. The development of mathematical models for the computation of task completion time and task allocation will benefit many real-time computer applications such as radar systems, navigation systems, industrial process control systems, image processing systems, and artificial intelligence oriented systems.

Taming the BEAST—A Community Teaching Material Resource for BEAST 2

PubMed Central

Barido-Sottani, Joëlle; Bošková, Veronika; Plessis, Louis Du; Kühnert, Denise; Magnus, Carsten; Mitov, Venelin; Müller, Nicola F.; PečErska, Jūlija; Rasmussen, David A.; Zhang, Chi; Drummond, Alexei J.; Heath, Tracy A.; Pybus, Oliver G.; Vaughan, Timothy G.; Stadler, Tanja

2018-01-01

Abstract Phylogenetics and phylodynamics are central topics in modern evolutionary biology. Phylogenetic methods reconstruct the evolutionary relationships among organisms, whereas phylodynamic approaches reveal the underlying diversification processes that lead to the observed relationships. These two fields have many practical applications in disciplines as diverse as epidemiology, developmental biology, palaeontology, ecology, and linguistics. The combination of increasingly large genetic data sets and increases in computing power is facilitating the development of more sophisticated phylogenetic and phylodynamic methods. Big data sets allow us to answer complex questions. However, since the required analyses are highly specific to the particular data set and question, a black-box method is not sufficient anymore. Instead, biologists are required to be actively involved with modeling decisions during data analysis. The modular design of the Bayesian phylogenetic software package BEAST 2 enables, and in fact enforces, this involvement. At the same time, the modular design enables computational biology groups to develop new methods at a rapid rate. A thorough understanding of the models and algorithms used by inference software is a critical prerequisite for successful hypothesis formulation and assessment. In particular, there is a need for more readily available resources aimed at helping interested scientists equip themselves with the skills to confidently use cutting-edge phylogenetic analysis software. These resources will also benefit researchers who do not have access to similar courses or training at their home institutions. Here, we introduce the “Taming the Beast” (https://taming-the-beast.github.io/) resource, which was developed as part of a workshop series bearing the same name, to facilitate the usage of the Bayesian phylogenetic software package BEAST 2. PMID:28673048

Taming the BEAST-A Community Teaching Material Resource for BEAST 2.

PubMed

Barido-Sottani, Joëlle; Bošková, Veronika; Plessis, Louis Du; Kühnert, Denise; Magnus, Carsten; Mitov, Venelin; Müller, Nicola F; PecErska, Julija; Rasmussen, David A; Zhang, Chi; Drummond, Alexei J; Heath, Tracy A; Pybus, Oliver G; Vaughan, Timothy G; Stadler, Tanja

2018-01-01

Phylogenetics and phylodynamics are central topics in modern evolutionary biology. Phylogenetic methods reconstruct the evolutionary relationships among organisms, whereas phylodynamic approaches reveal the underlying diversification processes that lead to the observed relationships. These two fields have many practical applications in disciplines as diverse as epidemiology, developmental biology, palaeontology, ecology, and linguistics. The combination of increasingly large genetic data sets and increases in computing power is facilitating the development of more sophisticated phylogenetic and phylodynamic methods. Big data sets allow us to answer complex questions. However, since the required analyses are highly specific to the particular data set and question, a black-box method is not sufficient anymore. Instead, biologists are required to be actively involved with modeling decisions during data analysis. The modular design of the Bayesian phylogenetic software package BEAST 2 enables, and in fact enforces, this involvement. At the same time, the modular design enables computational biology groups to develop new methods at a rapid rate. A thorough understanding of the models and algorithms used by inference software is a critical prerequisite for successful hypothesis formulation and assessment. In particular, there is a need for more readily available resources aimed at helping interested scientists equip themselves with the skills to confidently use cutting-edge phylogenetic analysis software. These resources will also benefit researchers who do not have access to similar courses or training at their home institutions. Here, we introduce the "Taming the Beast" (https://taming-the-beast.github.io/) resource, which was developed as part of a workshop series bearing the same name, to facilitate the usage of the Bayesian phylogenetic software package BEAST 2. © The Author(s) 2017. Published by Oxford University Press, on behalf of the Society of Systematic Biologists.

NMR Studies of Structure-Reactivity Relationships in Carbonyl Reduction: A Collaborative Advanced Laboratory Experiment

ERIC Educational Resources Information Center

Marincean, Simona; Smith, Sheila R.; Fritz, Michael; Lee, Byung Joo; Rizk, Zeinab

2012-01-01

An upper-division laboratory project has been developed as a collaborative investigation of a reaction routinely taught in organic chemistry courses: the reduction of carbonyl compounds by borohydride reagents. Determination of several trends regarding structure-activity relationship was possible because each student contributed his or her results…

Parent-Child Relations and Peer Associations as Mediators of the Family Structure--Substance Use Relationship

ERIC Educational Resources Information Center

Crawford, Lizabeth A.; Novak, Katherine B.

2008-01-01

Using data from the National Education Longitudinal Survey of 1988, the authors assess the extent to which adolescents' levels of parental attachment and opportunities for participating in delinquent activities mediate the family structure--substance use relationship. A series of hierarchical regressions supported the hypotheses that high levels…

Quantitative structure-activity relationship modeling on in vitro endocrine effects and metabolic stability involving 26 selected brominated flame retardants.

PubMed

Harju, Mikael; Hamers, Timo; Kamstra, Jorke H; Sonneveld, Edwin; Boon, Jan P; Tysklind, Mats; Andersson, Patrik L

2007-04-01

In this work, quantitative structure-activity relationships (QSARs) were developed to aid human and environmental risk assessment processes for brominated flame retardants (BFRs). Brominated flame retardants, such as the high-production-volume chemicals polybrominated diphenyl ethers (PBDEs), tetrabromobisphenol A, and hexabromocyclododecane, have been identified as potential endocrine disruptors. Quantitative structure-activity relationship models were built based on the in vitro potencies of 26 selected BFRs. The in vitro assays included interactions with, for example, androgen, progesterone, estrogen, and dioxin (aryl hydrocarbon) receptor, plus competition with thyroxine for its plasma carrier protein (transthyretin), inhibition of estradiol sulfation via sulfotransferase, and finally, rate of metabolization. The QSAR modeling, a number of physicochemical parameters were calculated describing the electronic, lipophilic, and structural characteristics of the molecules. These include frontier molecular orbitals, molecular charges, polarities, log octanol/water partitioning coefficient, and two- and three-dimensional molecularproperties. Experimental properties were included and measured for PBDEs, such as their individual ultraviolet spectra (200-320 nm) and retention times on three different high-performance liquid chromatography columns and one nonpolar gas chromatography column. Quantitative structure-activity relationship models based on androgen antagonism and metabolic degradation rates generally gave similar results, suggesting that lower-brominated PBDEs with bromine substitutions in ortho positions and bromine-free meta- and para positions had the highest potencies and metabolic degradation rates. Predictions made for the constituents of the technical flame retardant Bromkal 70-5DE found BDE 17 to be a potent androgen antagonist and BDE 66, which is a relevant PBDE in environmental samples, to be only a weak antagonist.

Structure-affinity relationship of the interaction between phenolic acids and their derivatives and β-lactoglobulin and effect on antioxidant activity.

PubMed

Wu, Simin; Zhang, Yunyue; Ren, Fazheng; Qin, Yinghui; Liu, Jiaxin; Liu, Jingwen; Wang, Qingyu; Zhang, Hao

2018-04-15

In this study, 71 phenolic acids and their derivatives were used to investigate the structure-affinity relationship of β-lactoglobulin binding, and the effect of this interaction on antioxidant activity. Based on a fluorescence quenching method, an improved mathematical model was adopted to calculate the binding constants, with a correction for the inner-filter effect. Hydroxylation at the 3-position increased the affinity of the phenolic acids for β-lactoglobulin, while hydroxylation at the 2- or 4-positions had a negative effect. Complete methylation of all hydroxy groups, except at the 3-position, enhanced the binding affinity. Replacing the hydroxy groups with methyl groups at the 2-position also had a positive effect. Hydrogen bonding was one of the binding forces for the interaction. The antioxidant activity of phenolic acid-β-lactoglobulin complexes was higher than that of phenolic acids alone. These findings provide an understanding of the structure-activity relationship of the interaction between β-lactoglobulin and phenolic acids. Copyright © 2017 Elsevier Ltd. All rights reserved.

Genome-Assisted Prediction of Quantitative Traits Using the R Package sommer.

PubMed

Covarrubias-Pazaran, Giovanny

2016-01-01

Most traits of agronomic importance are quantitative in nature, and genetic markers have been used for decades to dissect such traits. Recently, genomic selection has earned attention as next generation sequencing technologies became feasible for major and minor crops. Mixed models have become a key tool for fitting genomic selection models, but most current genomic selection software can only include a single variance component other than the error, making hybrid prediction using additive, dominance and epistatic effects unfeasible for species displaying heterotic effects. Moreover, Likelihood-based software for fitting mixed models with multiple random effects that allows the user to specify the variance-covariance structure of random effects has not been fully exploited. A new open-source R package called sommer is presented to facilitate the use of mixed models for genomic selection and hybrid prediction purposes using more than one variance component and allowing specification of covariance structures. The use of sommer for genomic prediction is demonstrated through several examples using maize and wheat genotypic and phenotypic data. At its core, the program contains three algorithms for estimating variance components: Average information (AI), Expectation-Maximization (EM) and Efficient Mixed Model Association (EMMA). Kernels for calculating the additive, dominance and epistatic relationship matrices are included, along with other useful functions for genomic analysis. Results from sommer were comparable to other software, but the analysis was faster than Bayesian counterparts in the magnitude of hours to days. In addition, ability to deal with missing data, combined with greater flexibility and speed than other REML-based software was achieved by putting together some of the most efficient algorithms to fit models in a gentle environment such as R.

Quantitative structure-retention relationships of flavonoids unraveled by immobilized artificial membrane chromatography.

PubMed

Santoro, Adriana Leandra; Carrilho, Emanuel; Lanças, Fernando Mauro; Montanari, Carlos Alberto

2016-06-10

The pharmacokinetic properties of flavonoids with differing degrees of lipophilicity were investigated using immobilized artificial membranes (IAMs) as the stationary phase in high performance liquid chromatography (HPLC). For each flavonoid compound, we investigated whether the type of column used affected the correlation between the retention factors and the calculated octanol/water partition (log Poct). Three-dimensional (3D) molecular descriptors were calculated from the molecular structure of each compound using i) VolSurf software, ii) the GRID method (computational procedure for determining energetically favorable binding sites in molecules of known structure using a probe for calculating the 3D molecular interaction fields, between the probe and the molecule), and iii) the relationship between partition and molecular structure, analyzed in terms of physicochemical descriptors. The VolSurf built-in Caco-2 model was used to estimate compound permeability. The extent to which the datasets obtained from different columns differ both from each other and from both the calculated log Poct and the predicted permeability in Caco-2 cells was examined by principal component analysis (PCA). The immobilized membrane partition coefficients (kIAM) were analyzed using molecular descriptors in partial least square regression (PLS) and a quantitative structure-retention relationship was generated for the chromatographic retention in the cholesterol column. The cholesterol column provided the best correlation with the permeability predicted by the Caco-2 cell model and a good fit model with great prediction power was obtained for its retention data (R(2)=0.96 and Q(2)=0.85 with four latent variables). Copyright © 2015 Elsevier B.V. All rights reserved.

Development of Novel p16INK4a Mimetics as Anticancer Therapy

DTIC Science & Technology

2015-10-01

peptide (or substituted peptide) or the crystal structure of the relevant sequence from p16INK4 ( PDB 1BI7) was used as the starting structure . Model...small peptides that interact with CDK4/6. The specific aims are as follows. (1) Determine structure -function relationships of overlapping peptides...Determine structure -function relationships of overlapping peptides derived from p16 INK4a that inhibit the activity of CDK4/6 and identify stabilized

Enhanced Faraday rotation in one dimensional magneto-plasmonic structure due to Fano resonance

NASA Astrophysics Data System (ADS)

Sadeghi, S.; Hamidi, S. M.

2018-04-01

Enhanced Faraday rotation in a new type of magneto-plasmonic structure with the capability of Fano resonance, has been reported theoretically. A magneto-plasmonic structure composed of a gold corrugated layer deposited on a magneto-optically active layer was studied by means of Lumerical software based on finite-difference time-domain. In our proposed structure, plasmonic Fano resonance and localized surface plasmon have induced enhancement in magneto-optical Faraday rotation. It is shown that the influence of geometrical parameters in gold layer offers a desirable platform for engineering spectral position of Fano resonance and enhancement of Faraday rotation.

Daily computer usage correlated with undergraduate students' musculoskeletal symptoms.

PubMed

Chang, Che-Hsu Joe; Amick, Benjamin C; Menendez, Cammie Chaumont; Katz, Jeffrey N; Johnson, Peter W; Robertson, Michelle; Dennerlein, Jack Tigh

2007-06-01

A pilot prospective study was performed to examine the relationships between daily computer usage time and musculoskeletal symptoms on undergraduate students. For three separate 1-week study periods distributed over a semester, 27 students reported body part-specific musculoskeletal symptoms three to five times daily. Daily computer usage time for the 24-hr period preceding each symptom report was calculated from computer input device activities measured directly by software loaded on each participant's primary computer. General Estimating Equation models tested the relationships between daily computer usage and symptom reporting. Daily computer usage longer than 3 hr was significantly associated with an odds ratio 1.50 (1.01-2.25) of reporting symptoms. Odds of reporting symptoms also increased with quartiles of daily exposure. These data suggest a potential dose-response relationship between daily computer usage time and musculoskeletal symptoms.

Antibacterial Activity of Polyphenols: Structure-Activity Relationship and Influence of Hyperglycemic Condition.

PubMed

Xie, Yixi; Chen, Jing; Xiao, Aiping; Liu, Liangliang

2017-11-06

Polyphenols are plant-derived natural products with well-documented health benefits to human beings, such as antibacterial activities. However, the antibacterial activities of polyphenols under hyperglycemic conditions have been rarely studied, which could be relevant to their antibacterial efficacy in disease conditions, such as in diabetic patients. Herein, the antibacterial activities of 38 polyphenols under mimicked hyperglycemic conditions were evaluated. The structure-antibacterial activity relationships of polyphenols were also tested and analyzed. The presence of glucose apparently promoted the growth of the bacterial strains tested in this study. The OD600 values of tested bacteria strains increased from 1.09-fold to 1.49-fold by adding 800 mg/dL glucose. The polyphenols showed structurally dependent antibacterial activities, which were significantly impaired under the hyperglycemic conditions. The results from this study indicated that high blood glucose might promote bacterial infection, and the hyperglycemic conditions resulting from diabetes were likely to suppress the antibacterial benefits of polyphenols.

Enhancing requirements engineering for patient registry software systems with evidence-based components.

PubMed

Lindoerfer, Doris; Mansmann, Ulrich

2017-07-01

Patient registries are instrumental for medical research. Often their structures are complex and their implementations use composite software systems to meet the wide spectrum of challenges. Commercial and open-source systems are available for registry implementation, but many research groups develop their own systems. Methodological approaches in the selection of software as well as the construction of proprietary systems are needed. We propose an evidence-based checklist, summarizing essential items for patient registry software systems (CIPROS), to accelerate the requirements engineering process. Requirements engineering activities for software systems follow traditional software requirements elicitation methods, general software requirements specification (SRS) templates, and standards. We performed a multistep procedure to develop a specific evidence-based CIPROS checklist: (1) A systematic literature review to build a comprehensive collection of technical concepts, (2) a qualitative content analysis to define a catalogue of relevant criteria, and (3) a checklist to construct a minimal appraisal standard. CIPROS is based on 64 publications and covers twelve sections with a total of 72 items. CIPROS also defines software requirements. Comparing CIPROS with traditional software requirements elicitation methods, SRS templates and standards show a broad consensus but differences in issues regarding registry-specific aspects. Using an evidence-based approach to requirements engineering for registry software adds aspects to the traditional methods and accelerates the software engineering process for registry software. The method we used to construct CIPROS serves as a potential template for creating evidence-based checklists in other fields. The CIPROS list supports developers in assessing requirements for existing systems and formulating requirements for their own systems, while strengthening the reporting of patient registry software system descriptions. It may be a first step to create standards for patient registry software system assessments. Copyright © 2017 Elsevier Inc. All rights reserved.

Design, synthesis and structure-activity relationship evaluation of novel LpxC inhibitors as Gram-negative antibacterial agents.

PubMed

Ding, Shi; Dai, Rui-Yang; Wang, Wen-Ke; Cao, Qiao; Lan, Le-Fu; Zhou, Xian-Li; Yang, Yu-She

2018-01-15

LpxC inhibitors are new-type antibacterial agents developed in the last twenty years, mainly against Gram-negative bacteria infections. To develop novel LpxC inhibitors with good antibacterial activities and biological metabolism, we summarized the basic skeleton of reported LpxC inhibitors, designed and synthesized several series of compounds and tested their antibacterial activities against Escherichial coli and Pseudomonas aeruginosa in vitro. Structure-activity relationships have been discussed in this article. The metabolism stability of YDL-2, YDL-5, YDL-8, YDL-14, YDL-20-YDL-23 have been evaluated in liver microsomes, which indicated that the 2-amino isopropyl group may be a preferred structure than the 2-hydroxy ethyl group in the design of LpxC inhibitors. Copyright © 2017 Elsevier Ltd. All rights reserved.

Sesterterpenes as tubulin tyrosine ligase inhibitors. First insight of structure-activity relationships and discovery of new lead.

PubMed

Dal Piaz, Fabrizio; Vassallo, Antonio; Lepore, Laura; Tosco, Alessandra; Bader, Ammar; De Tommasi, Nunziatina

2009-06-25

Twenty-four new sesterterpenes, compounds 1-24, were isolated from the aerial parts of Salvia dominica. Their structures were elucidated by 1D and 2D NMR experiments as well as ESIMS analysis and chemical methods. The evaluation of the biological activity of Salvia dominica sesterterpenes by means of a panel of chemical and biological approaches, including chemical proteomics, surface plasmon resonance (SPR) measurements, and biochemical assays were realized. Obtained results showed that 18 out of the 24 sesterterpene lactones isolated from Salvia dominica interact with tubulin-tyrosine ligase (TTL) an enzyme involved in the tyrosination cycle of the C-terminal of tubulin, and inhibit TTL activity in cancer cells. Besides, results of our studies provided an activity/structure relationship that can be used to design effective TTL inhibitors.

Theoretical and software considerations for nonlinear dynamic analysis

NASA Technical Reports Server (NTRS)

Schmidt, R. J.; Dodds, R. H., Jr.

1983-01-01

In the finite element method for structural analysis, it is generally necessary to discretize the structural model into a very large number of elements to accurately evaluate displacements, strains, and stresses. As the complexity of the model increases, the number of degrees of freedom can easily exceed the capacity of present-day software system. Improvements of structural analysis software including more efficient use of existing hardware and improved structural modeling techniques are discussed. One modeling technique that is used successfully in static linear and nonlinear analysis is multilevel substructuring. This research extends the use of multilevel substructure modeling to include dynamic analysis and defines the requirements for a general purpose software system capable of efficient nonlinear dynamic analysis. The multilevel substructuring technique is presented, the analytical formulations and computational procedures for dynamic analysis and nonlinear mechanics are reviewed, and an approach to the design and implementation of a general purpose structural software system is presented.

The simulation study on optical target laser active detection performance

NASA Astrophysics Data System (ADS)

Li, Ying-chun; Hou, Zhao-fei; Fan, Youchen

2014-12-01

According to the working principle of laser active detection system, the paper establishes the optical target laser active detection simulation system, carry out the simulation study on the detection process and detection performance of the system. For instance, the performance model such as the laser emitting, the laser propagation in the atmosphere, the reflection of optical target, the receiver detection system, the signal processing and recognition. We focus on the analysis and modeling the relationship between the laser emitting angle and defocus amount and "cat eye" effect echo laser in the reflection of optical target. Further, in the paper some performance index such as operating range, SNR and the probability of the system have been simulated. The parameters including laser emitting parameters, the reflection of the optical target and the laser propagation in the atmosphere which make a great influence on the performance of the optical target laser active detection system. Finally, using the object-oriented software design methods, the laser active detection system with the opening type, complete function and operating platform, realizes the process simulation that the detection system detect and recognize the optical target, complete the performance simulation of each subsystem, and generate the data report and the graph. It can make the laser active detection system performance models more intuitive because of the visible simulation process. The simulation data obtained from the system provide a reference to adjust the structure of the system parameters. And it provides theoretical and technical support for the top level design of the optical target laser active detection system and performance index optimization.

Software selection based on analysis and forecasting methods, practised in 1C

NASA Astrophysics Data System (ADS)

Vazhdaev, A. N.; Chernysheva, T. Y.; Lisacheva, E. I.

2015-09-01

The research focuses on the problem of a “1C: Enterprise 8” platform inboard mechanisms for data analysis and forecasting. It is important to evaluate and select proper software to develop effective strategies for customer relationship management in terms of sales, as well as implementation and further maintenance of software. Research data allows creating new forecast models to schedule further software distribution.

Computer-Assisted Structure Elucidation of Black Chokeberry (Aronia melanocarpa) Fruit Juice Isolates with a New Fused Pentacyclic Flavonoid Skeleton.

PubMed

Naman, C Benjamin; Li, Jie; Moser, Arvin; Hendrycks, Jeffery M; Benatrehina, P Annécie; Chai, Heebyung; Yuan, Chunhua; Keller, William J; Kinghorn, A Douglas

2015-06-19

Melanodiol 4″-O-protocatechuate (1) and melanodiol (2) represent novel flavonoid derivatives isolated from a botanical dietary supplement ingredient, dried black chokeberry (Aronia melanocarpa) fruit juice. These noncrystalline compounds possess an unprecedented fused pentacyclic core with two contiguous hemiketals. Due to having significant hydrogen deficiency indices, their structures were determined using computer-assisted structure elucidation software. The in vitro hydroxyl radical-scavenging and quinone reductase-inducing activity of each compound are reported, and a plausible biogenetic scheme is proposed.

Computer-Assisted Structure Elucidation of Black Chokeberry (Aronia melanocarpa) Fruit Juice Isolates with a New Fused Pentacyclic Flavonoid Skeleton

PubMed Central

Naman, C. Benjamin; Li, Jie; Moser, Arvin; Hendrycks, Jeffery M.; Benatrehina, P. Annécie; Chai, Heebyung; Yuan, Chunhua; Keller, William J.; Kinghorn, A. Douglas

2015-01-01

Melanodiol 4″-O-protocatechuate (1) and melanodiol (2) represent novel flavonoid derivatives isolated from a botanical dietary supplement ingredient, dried black chokeberry (Aronia melanocarpa) fruit juice. These non-crystalline compounds possess an unprecedented fused pentacyclic core with two contiguous hemiketals. Due to having significant hydrogen deficiency indices, their structures were determined using computer-assisted structure elucidation software. The in vitro hydroxyl radical-scavenging and quinone reductase-inducing activity of each compound are reported, and a plausible biogenetic scheme is proposed PMID:26030740

An Analysis of Open Source Security Software Products Downloads

ERIC Educational Resources Information Center

Barta, Brian J.

2014-01-01

Despite the continued demand for open source security software, a gap in the identification of success factors related to the success of open source security software persists. There are no studies that accurately assess the extent of this persistent gap, particularly with respect to the strength of the relationships of open source software…

Requirements Engineering in Building Climate Science Software

NASA Astrophysics Data System (ADS)

Batcheller, Archer L.

Software has an important role in supporting scientific work. This dissertation studies teams that build scientific software, focusing on the way that they determine what the software should do. These requirements engineering processes are investigated through three case studies of climate science software projects. The Earth System Modeling Framework assists modeling applications, the Earth System Grid distributes data via a web portal, and the NCAR (National Center for Atmospheric Research) Command Language is used to convert, analyze and visualize data. Document analysis, observation, and interviews were used to investigate the requirements-related work. The first research question is about how and why stakeholders engage in a project, and what they do for the project. Two key findings arise. First, user counts are a vital measure of project success, which makes adoption important and makes counting tricky and political. Second, despite the importance of quantities of users, a few particular "power users" develop a relationship with the software developers and play a special role in providing feedback to the software team and integrating the system into user practice. The second research question focuses on how project objectives are articulated and how they are put into practice. The team seeks to both build a software system according to product requirements but also to conduct their work according to process requirements such as user support. Support provides essential communication between users and developers that assists with refining and identifying requirements for the software. It also helps users to learn and apply the software to their real needs. User support is a vital activity for scientific software teams aspiring to create infrastructure. The third research question is about how change in scientific practice and knowledge leads to changes in the software, and vice versa. The "thickness" of a layer of software infrastructure impacts whether the software team or users have control and responsibility for making changes in response to new scientific ideas. Thick infrastructure provides more functionality for users, but gives them less control of it. The stability of infrastructure trades off against the responsiveness that the infrastructure can have to user needs.

Towards a mature measurement environment: Creating a software engineering research environment

NASA Technical Reports Server (NTRS)

Basili, Victor R.

1990-01-01

Software engineering researchers are building tools, defining methods, and models; however, there are problems with the nature and style of the research. The research is typically bottom-up, done in isolation so the pieces cannot be easily logically or physically integrated. A great deal of the research is essentially the packaging of a particular piece of technology with little indication of how the work would be integrated with other prices of research. The research is not aimed at solving the real problems of software engineering, i.e., the development and maintenance of quality systems in a productive manner. The research results are not evaluated or analyzed via experimentation or refined and tailored to the application environment. Thus, it cannot be easily transferred into practice. Because of these limitations we have not been able to understand the components of the discipline as a coherent whole and the relationships between various models of the process and product. What is needed is a top down experimental, evolutionary framework in which research can be focused, logically and physically integrated to produce quality software productively, and evaluated and tailored to the application environment. This implies the need for experimentation, which in turn implies the need for a laboratory that is associated with the artifact we are studying. This laboratory can only exist in an environment where software is being built, i.e., as part of a real software development and maintenance organization. Thus, we propose that Software Engineering Laboratory (SEL) type activities exist in all organizations to support software engineering research. We describe the SEL from a researcher's point of view, and discuss the corporate and government benefits of the SEL. The discussion focuses on the benefits to the research community.

Software analysis handbook: Software complexity analysis and software reliability estimation and prediction

NASA Technical Reports Server (NTRS)

Lee, Alice T.; Gunn, Todd; Pham, Tuan; Ricaldi, Ron

1994-01-01

This handbook documents the three software analysis processes the Space Station Software Analysis team uses to assess space station software, including their backgrounds, theories, tools, and analysis procedures. Potential applications of these analysis results are also presented. The first section describes how software complexity analysis provides quantitative information on code, such as code structure and risk areas, throughout the software life cycle. Software complexity analysis allows an analyst to understand the software structure, identify critical software components, assess risk areas within a software system, identify testing deficiencies, and recommend program improvements. Performing this type of analysis during the early design phases of software development can positively affect the process, and may prevent later, much larger, difficulties. The second section describes how software reliability estimation and prediction analysis, or software reliability, provides a quantitative means to measure the probability of failure-free operation of a computer program, and describes the two tools used by JSC to determine failure rates and design tradeoffs between reliability, costs, performance, and schedule.

The power of social networks and social support in promotion of physical activity and body mass index among African American adults.

PubMed

Flórez, Karen R; Richardson, Andrea S; Ghosh-Dastidar, Madhumita Bonnie; Troxel, Wendy; DeSantis, Amy; Colabianchi, Natalie; Dubowitz, Tamara

2018-04-01

Social support and social networks can elucidate important structural and functional aspects of social relationships that are associated with health-promoting behaviors, including Physical Activity (PA) and weight. A growing number of studies have investigated the relationship between social support, social networks, PA and obesity specifically among African Americans; however, the evidence is mixed and many studies focus exclusively on African American women. Most studies have also focused on either functional or structural aspects of social relationships (but not both) and few have objectively measured moderate-to-vigorous physical activity (MVPA) and body mass index (BMI). Cross-sectional surveys of adult African American men and women living in two low-income predominantly African American neighborhoods in Pittsburgh, PA (N = 799) measured numerous structural features as well as functional aspects of social relationships. Specifically, structural features included social isolation, and social network size and diversity. Functional aspects included perceptions of social support for physical activity from the social network in general as well as from family and friends specifically. Height, weight, and PA were objectively measured. From these, we derived Body Mass Index (BMI) and moderate-to-vigorous physical activity (MVPA). All regression models were stratified by gender, and included age, income, education, employment, marital status, physical limitations, and a neighborhood indicator. Greater social isolation was a significant predictor of lower BMI among men only. Among women only, social isolation was significantly associated with increased MVPA whereas, network diversity was significantly associated with reduced MVPA. Future research would benefit from in-depth qualitative investigations to understand how social networks may act to influence different types of physical activity among African Americans, as well as understand how they can be possible levers for health promotion and prevention.

An Extended Structure-Activity Relationship of Nondioxin-Like PCBs Evaluates and Supports Modeling Predictions and Identifies Picomolar Potency of PCB 202 Towards Ryanodine Receptors.

PubMed

Holland, Erika B; Feng, Wei; Zheng, Jing; Dong, Yao; Li, Xueshu; Lehmler, Hans-Joachim; Pessah, Isaac N

2017-01-01

Nondioxin-like polychlorinated biphenyls (NDL PCBs) activate ryanodine-sensitive Ca 2+  channels (RyRs) and this activation has been associated with neurotoxicity in exposed animals. RyR-active congeners follow a distinct structure-activity relationship and a quantitative structure-activity relationship (QSAR) predicts that a large number of PCBs likely activate the receptor, which requires validation. Additionally, previous structural based conclusions have been established using receptor ligand binding assays but the impact of varying PCB structures on ion channel gating behavior is not understood. We used [ 3 H]Ryanodine ([ 3 H]Ry) binding to assess the RyR-activity of 14 previously untested PCB congeners evaluating the predictability of the QSAR. Congeners determined to display widely varying potency were then assayed with single channel voltage clamp analysis to assess direct influences on channel gating kinetics. The RyR-activity of individual PCBs assessed in in vitro assays followed the general pattern predicted by the QSAR but binding and lipid bilayer experiments demonstrated higher potency than predicted. Of the 49 congeners tested to date, tetra-ortho PCB 202 was found to be the most potent RyR-active congener increasing channel open probability at 200 pM. Shifting meta-substitutions to the para-position resulted in a > 100-fold reduction in potency as seen with PCB 197. Non-ortho PCB 11 was found to lack activity at the receptor supporting a minimum mono-ortho substitution for PCB RyR activity. These findings expand and support previous SAR assessments; where out of the 49 congeners tested to date 42 activate the receptor demonstrating that the RyR is a sensitive and common target of PCBs. © The Author 2016. Published by Oxford University Press on behalf of the Society of Toxicology. All rights reserved. For Permissions, please e-mail: journals.permissions@oup.com.

Negotiation and Decision Making with Collaborative Software: How MarineMap 'Changed the Game' in California's Marine Life Protected Act Initiative.

PubMed

Cravens, Amanda E

2016-02-01

Environmental managers and planners have become increasingly enthusiastic about the potential of decision support tools (DSTs) to improve environmental decision-making processes as information technology transforms many aspects of daily life. Discussions about DSTs, however, rarely recognize the range of ways software can influence users' negotiation, problem-solving, or decision-making strategies and incentives, in part because there are few empirical studies of completed processes that used technology. This mixed-methods study-which draws on data from approximately 60 semi-structured interviews and an online survey--examines how one geospatial DST influenced participants' experiences during a multi-year marine planning process in California. Results suggest that DSTs can facilitate communication by creating a common language, help users understand the geography and scientific criteria in play during the process, aid stakeholders in identifying shared or diverging interests, and facilitate joint problem solving. The same design features that enabled the tool to aid in decision making, however, also presented surprising challenges in certain circumstances by, for example, making it difficult for participants to discuss information that was not spatially represented on the map-based interface. The study also highlights the importance of the social context in which software is developed and implemented, suggesting that the relationship between the software development team and other participants may be as important as technical software design in shaping how DSTs add value. The paper concludes with considerations to inform the future use of DSTs in environmental decision-making processes.

Negotiation and Decision Making with Collaborative Software: How MarineMap `Changed the Game' in California's Marine Life Protected Act Initiative

NASA Astrophysics Data System (ADS)

Cravens, Amanda E.

2016-02-01

Environmental managers and planners have become increasingly enthusiastic about the potential of decision support tools (DSTs) to improve environmental decision-making processes as information technology transforms many aspects of daily life. Discussions about DSTs, however, rarely recognize the range of ways software can influence users' negotiation, problem-solving, or decision-making strategies and incentives, in part because there are few empirical studies of completed processes that used technology. This mixed-methods study—which draws on data from approximately 60 semi-structured interviews and an online survey—examines how one geospatial DST influenced participants' experiences during a multi-year marine planning process in California. Results suggest that DSTs can facilitate communication by creating a common language, help users understand the geography and scientific criteria in play during the process, aid stakeholders in identifying shared or diverging interests, and facilitate joint problem solving. The same design features that enabled the tool to aid in decision making, however, also presented surprising challenges in certain circumstances by, for example, making it difficult for participants to discuss information that was not spatially represented on the map-based interface. The study also highlights the importance of the social context in which software is developed and implemented, suggesting that the relationship between the software development team and other participants may be as important as technical software design in shaping how DSTs add value. The paper concludes with considerations to inform the future use of DSTs in environmental decision-making processes.

Synthesis, cytotoxicity and haemolytic activity of Pulsatilla saponin A, D derivatives.

PubMed

Chen, Zhong; Duan, Huaqing; Wang, Minglei; Han, Li; Liu, Yanli; Zhu, Yongming; Yang, Shilin

2015-06-15

The strong haemolytic activity of Pulsatilla saponin A (PSA), D (PSD) hampered their clinical development of antitumor agents. In order to solve this problem, C-28 position modification derivatives of PSA/PSD were synthesized. The cytotoxicity and haemolytic activity of these compounds were evaluated. Structure-activity relationship and structure-toxicity relationship had been observed. The mice acute toxicity of compound 11 was reduced greatly than that of PSA. This study indicates that compound 11 may represent an interesting class of potent antitumor agents from triterpenoid saponins avoiding the haemolysis problem. The present study has important significance for the development of antitumor saponins. Copyright © 2015 Elsevier Ltd. All rights reserved.

Structural health monitoring apparatus and methodology

NASA Technical Reports Server (NTRS)

Giurgiutiu, Victor (Inventor); Yu, Lingyu (Inventor); Bottai, Giola Santoni (Inventor)

2011-01-01

Disclosed is an apparatus and methodology for structural health monitoring (SHM) in which smart devices interrogate structural components to predict failure, expedite needed repairs, and thus increase the useful life of those components. Piezoelectric wafer active sensors (PWAS) are applied to or integrated with structural components and various data collected there from provide the ability to detect and locate cracking, corrosion, and disbanding through use of pitch-catch, pulse-echo, electro/mechanical impedance, and phased array technology. Stand alone hardware and an associated software program are provided that allow selection of multiple types of SHM investigations as well as multiple types of data analysis to perform a wholesome investigation of a structure.

Discovery of novel glitazones incorporated with phenylalanine and tyrosine: synthesis, antidiabetic activity and structure-activity relationships.

PubMed

Prashantha Kumar, B R; Baig, Nasir R; Sudhir, Sai; Kar, Koyal; Kiranmai, M; Pankaj, M; Joghee, Nanjan M

2012-12-01

We report a series of new glitazones incorporated with phenylalanine and tyrosine. All the compounds were tested for their in vitro glucose uptake activity using rat-hemidiaphragm, both in presence and absence of insulin. Six of the most active compounds from the in vitro screening were taken forward for their in vivo triglyceride and glucose lowering activity against dexamethazone induced hyperlipidemia and insulin resistance in Wistar rats. The liver samples of rats that received the most active compounds, 23 and 24, in the in vivo studies, were subjected to histopathological examination to assess their short term hepatotoxicity. The investigations on the in vitro glucose uptake, in vivo triglyceride and glucose lowering activity are described here along with the quantitative structure-activity relationships. Copyright © 2012 Elsevier Inc. All rights reserved.

The Systems Thinking and Curriculum Innovation Project. Technical Report, Part 2.

ERIC Educational Resources Information Center

Mandinach, Ellen B.; Thorpe, Margaret E.

This is the second of two reports on the first year activities and results of the Systems Thinking and Curriculum Innovation Project (STACI), a two-year project which is examining the cognitive demands and consequences of using the STELLA (Structural Thinking Experimental Learning Laboratory with Animation) software to teach systems thinking,…

The role of moderate-to-vigorous physical activity in mediating the relationship between central adiposity and immunometabolic profile in postmenopausal women.

PubMed

Diniz, Tiego A; Rossi, Fabricio E; Silveira, Loreana S; Neves, Lucas Melo; Fortaleza, Ana Claudia de Souza; Christofaro, Diego G D; Lira, Fabio S; Freitas-Junior, Ismael F

2017-01-01

To analyze the role of moderate-to-vigorous physical activity (MVPA) in mediating the relationship between central adiposity and immune and metabolic profile in postmenopausal women. Cross-sectional study comprising 49 postmenopausal women (aged 59.26 ± 8.32 years) without regular physical exercise practice. Body composition was measured by dual-energy X-ray absorptiometry. Fasting blood samples were collected for assessment of nonesterified fatty acids, tumor necrosis factor-α (TNF-α), interleukin-6 (IL-6), adiponectin, insulin and estimation of insulin resistance (HOMA-IR). Physical activity level was assessed with an accelerometer (Actigraph GTX3x) and reported as a percentage of time spent in sedentary behavior and MVPA. All analyses were performed using the software SPSS 17.0, with a significance level set at 5%. Sedentary women had a positive relationship between trunk fat and IL-6 (rho = 0.471; p = 0.020), and trunk fat and HOMA-IR (rho = 0.418; p = 0.042). Adiponectin and fat mass (%) were only positively correlated in physically active women (rho = 0.441; p = 0.027). Physically active women with normal trunk fat values presented a 14.7% lower chance of having increased HOMA-IR levels (β [95%CI] = 0.147 [0.027; 0.811]). The practice of sufficient levels of MVPA was a protective factor against immunometabolic disorders in postmenopausal women.

High Add Valued Application of Turpentine in Crop Production through Structural Modification and QSAR Analysis.

PubMed

Gao, Yanqing; Li, Jingjing; Li, Jian; Song, Zhanqian; Shang, Shibin; Rao, Xiaoping

2018-02-08

Turpentine is a volatile component of resin, which is an abundant forest resource in Southern China. As one of the most important components, the integrated application of β-pinene has been studied. The broad-spectrum evaluation of β-pinene and its analogues has, therefore, been necessary. In an attempt to expand the scope of agro-activity trials, the preparation and the evaluation of the herbicidal activity of a series of β-pinene analogues against three agricultural herbs were carried out. In accordance with the overall herbicidal activity, it is noteworthy that compounds 6k , 6l , and 6m demonstrated extreme activity with IC 50 values of 0.065, 0.065, and 0.052 mol active ingredients/hectare against E. crus-galli . The preliminary structure-activity relationship (SAR) was analyzed and the compounds with the appropriate volatility and substituent type that had beneficial herbicidal activity were analyzed. Simultaneously, the quantitative structure-activity relationship (QSAR) model was built and the most important structural features were indicated, which was, to a certain extent, in line with the SAR study. The study aimed to study the application of the forest resource turpentine in agriculture as a potential and alternative approach for comprehensive utilization.

Discovery and Structure-Activity Relationships of the Neoseptins: A New Class of Toll-like Receptor-4 (TLR4) Agonists.

PubMed

Morin, Matthew D; Wang, Ying; Jones, Brian T; Su, Lijing; Surakattula, Murali M R P; Berger, Michael; Huang, Hua; Beutler, Elliot K; Zhang, Hong; Beutler, Bruce; Boger, Dale L

2016-05-26

Herein, we report studies leading to the discovery of the neoseptins and a comprehensive examination of the structure-activity relationships (SARs) of this new class of small-molecule mouse Toll-like receptor 4 (mTLR4) agonists. The compounds in this class, which emerged from screening an α-helix mimetic library, stimulate the immune response, act by a well-defined mechanism (mouse TLR4 agonist), are easy to produce and structurally manipulate, exhibit exquisite SARs, are nontoxic, and elicit improved and qualitatively different responses compared to lipopolysaccharide, even though they share the same receptor.

Advanced lesion symptom mapping analyses and implementation as BCBtoolkit.

PubMed

Foulon, Chris; Cerliani, Leonardo; Kinkingnéhun, Serge; Levy, Richard; Rosso, Charlotte; Urbanski, Marika; Volle, Emmanuelle; Thiebaut de Schotten, Michel

2018-03-01

Patients with brain lesions provide a unique opportunity to understand the functioning of the human mind. However, even when focal, brain lesions have local and remote effects that impact functionally and structurally connected circuits. Similarly, function emerges from the interaction between brain areas rather than their sole activity. For instance, category fluency requires the associations between executive, semantic, and language production functions. Here, we provide, for the first time, a set of complementary solutions for measuring the impact of a given lesion on the neuronal circuits. Our methods, which were applied to 37 patients with a focal frontal brain lesions, revealed a large set of directly and indirectly disconnected brain regions that had significantly impacted category fluency performance. The directly disconnected regions corresponded to areas that are classically considered as functionally engaged in verbal fluency and categorization tasks. These regions were also organized into larger directly and indirectly disconnected functional networks, including the left ventral fronto-parietal network, whose cortical thickness correlated with performance on category fluency. The combination of structural and functional connectivity together with cortical thickness estimates reveal the remote effects of brain lesions, provide for the identification of the affected networks, and strengthen our understanding of their relationship with cognitive and behavioral measures. The methods presented are available and freely accessible in the BCBtoolkit as supplementary software [1].

Synthesis, Antifungal Activity and Structure-Activity Relationships of Novel 3-(Difluoromethyl)-1-methyl-1H-pyrazole-4-carboxylic Acid Amides.

PubMed

Du, Shijie; Tian, Zaimin; Yang, Dongyan; Li, Xiuyun; Li, Hong; Jia, Changqing; Che, Chuanliang; Wang, Mian; Qin, Zhaohai

2015-05-08

A series of novel 3-(difluoromethyl)-1-methyl-1H-pyrazole-4-carboxylic acid amides were synthesized and their activities were tested against seven phytopathogenic fungi by an in vitro mycelia growth inhibition assay. Most of them displayed moderate to excellent activities. Among them N-(2-(5-bromo-1H-indazol-1-yl)phenyl)-3-(difluoro-methyl)-1-methyl-1H-pyrazole-4-carboxamide (9m) exhibited higher antifungal activity against the seven phytopathogenic fungi than boscalid. Topomer CoMFA was employed to develop a three-dimensional quantitative structure-activity relationship model for the compounds. In molecular docking, the carbonyl oxygen atom of 9m could form hydrogen bonds towards the hydroxyl of TYR58 and TRP173 on SDH.

SamuROI, a Python-Based Software Tool for Visualization and Analysis of Dynamic Time Series Imaging at Multiple Spatial Scales.

PubMed

Rueckl, Martin; Lenzi, Stephen C; Moreno-Velasquez, Laura; Parthier, Daniel; Schmitz, Dietmar; Ruediger, Sten; Johenning, Friedrich W

2017-01-01

The measurement of activity in vivo and in vitro has shifted from electrical to optical methods. While the indicators for imaging activity have improved significantly over the last decade, tools for analysing optical data have not kept pace. Most available analysis tools are limited in their flexibility and applicability to datasets obtained at different spatial scales. Here, we present SamuROI (Structured analysis of multiple user-defined ROIs), an open source Python-based analysis environment for imaging data. SamuROI simplifies exploratory analysis and visualization of image series of fluorescence changes in complex structures over time and is readily applicable at different spatial scales. In this paper, we show the utility of SamuROI in Ca 2+ -imaging based applications at three spatial scales: the micro-scale (i.e., sub-cellular compartments including cell bodies, dendrites and spines); the meso-scale, (i.e., whole cell and population imaging with single-cell resolution); and the macro-scale (i.e., imaging of changes in bulk fluorescence in large brain areas, without cellular resolution). The software described here provides a graphical user interface for intuitive data exploration and region of interest (ROI) management that can be used interactively within Jupyter Notebook: a publicly available interactive Python platform that allows simple integration of our software with existing tools for automated ROI generation and post-processing, as well as custom analysis pipelines. SamuROI software, source code and installation instructions are publicly available on GitHub and documentation is available online. SamuROI reduces the energy barrier for manual exploration and semi-automated analysis of spatially complex Ca 2+ imaging datasets, particularly when these have been acquired at different spatial scales.

SamuROI, a Python-Based Software Tool for Visualization and Analysis of Dynamic Time Series Imaging at Multiple Spatial Scales

PubMed Central

Rueckl, Martin; Lenzi, Stephen C.; Moreno-Velasquez, Laura; Parthier, Daniel; Schmitz, Dietmar; Ruediger, Sten; Johenning, Friedrich W.

2017-01-01

The measurement of activity in vivo and in vitro has shifted from electrical to optical methods. While the indicators for imaging activity have improved significantly over the last decade, tools for analysing optical data have not kept pace. Most available analysis tools are limited in their flexibility and applicability to datasets obtained at different spatial scales. Here, we present SamuROI (Structured analysis of multiple user-defined ROIs), an open source Python-based analysis environment for imaging data. SamuROI simplifies exploratory analysis and visualization of image series of fluorescence changes in complex structures over time and is readily applicable at different spatial scales. In this paper, we show the utility of SamuROI in Ca2+-imaging based applications at three spatial scales: the micro-scale (i.e., sub-cellular compartments including cell bodies, dendrites and spines); the meso-scale, (i.e., whole cell and population imaging with single-cell resolution); and the macro-scale (i.e., imaging of changes in bulk fluorescence in large brain areas, without cellular resolution). The software described here provides a graphical user interface for intuitive data exploration and region of interest (ROI) management that can be used interactively within Jupyter Notebook: a publicly available interactive Python platform that allows simple integration of our software with existing tools for automated ROI generation and post-processing, as well as custom analysis pipelines. SamuROI software, source code and installation instructions are publicly available on GitHub and documentation is available online. SamuROI reduces the energy barrier for manual exploration and semi-automated analysis of spatially complex Ca2+ imaging datasets, particularly when these have been acquired at different spatial scales. PMID:28706482

Peptide inhibitors of botulinum neurotoxin serotype A: design, inhibition, cocrystal structures, structure-activity relationship and pharmacophore modeling

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kumar G.; Swaminathan S.; Kumaran, D.

Clostridium botulinum neurotoxins are classified as Category A bioterrorism agents by the Centers for Disease Control and Prevention (CDC). The seven serotypes (A-G) of the botulinum neurotoxin, the causative agent of the disease botulism, block neurotransmitter release by specifically cleaving one of the three SNARE (soluble N-ethylmaleimide-sensitive factor attachment protein receptor) proteins and induce flaccid paralysis. Using a structure-based drug-design approach, a number of peptide inhibitors were designed and their inhibitory activity against botulinum serotype A (BoNT/A) protease was determined. The most potent peptide, RRGF, inhibited BoNT/A protease with an IC{sub 50} of 0.9 {micro}M and a K{sub i} ofmore » 358 nM. High-resolution crystal structures of various peptide inhibitors in complex with the BoNT/A protease domain were also determined. Based on the inhibitory activities and the atomic interactions deduced from the cocrystal structures, the structure-activity relationship was analyzed and a pharmacophore model was developed. Unlike the currently available models, this pharmacophore model is based on a number of enzyme-inhibitor peptide cocrystal structures and improved the existing models significantly, incorporating new features.« less

Peptide inhibitors of botulinum neurotoxin serotype A: design, inhibition, cocrystal structures, structure-activity relationship and pharmacophore modeling.

PubMed

Kumar, Gyanendra; Kumaran, Desigan; Ahmed, S Ashraf; Swaminathan, Subramanyam

2012-05-01

Clostridium botulinum neurotoxins are classified as Category A bioterrorism agents by the Centers for Disease Control and Prevention (CDC). The seven serotypes (A-G) of the botulinum neurotoxin, the causative agent of the disease botulism, block neurotransmitter release by specifically cleaving one of the three SNARE (soluble N-ethylmaleimide-sensitive factor attachment protein receptor) proteins and induce flaccid paralysis. Using a structure-based drug-design approach, a number of peptide inhibitors were designed and their inhibitory activity against botulinum serotype A (BoNT/A) protease was determined. The most potent peptide, RRGF, inhibited BoNT/A protease with an IC(50) of 0.9 µM and a K(i) of 358 nM. High-resolution crystal structures of various peptide inhibitors in complex with the BoNT/A protease domain were also determined. Based on the inhibitory activities and the atomic interactions deduced from the cocrystal structures, the structure-activity relationship was analyzed and a pharmacophore model was developed. Unlike the currently available models, this pharmacophore model is based on a number of enzyme-inhibitor peptide cocrystal structures and improved the existing models significantly, incorporating new features. © 2012 International Union of Crystallography

Structure-activity relationships on the study of β-galactosidase folding/unfolding due to interactions with immobilization additives: Triton X-100 and ethanol.

PubMed

Soto, Dayana; Escobar, Sindy; Guzmán, Fanny; Cárdenas, Constanza; Bernal, Claudia; Mesa, Monica

2017-03-01

Improving the enzyme stability is a challenge for allowing their practical application. The surfactants are stabilizing agents, however, there are still questions about their influence on enzyme properties. The structure-activity/stability relationship for β-galactosidase from Bacillus circulans is studied here by Circular Dichroism and activity measurements, as a function of temperature and pH. The tendency of preserving the β-sheet and α-helix structures at temperatures below 65°C and different pH is the result of the balance between the large- and short-range effects, respecting to the active site. This information is fundamental for explaining the structural changes of this enzyme in the presence of Triton X-100 surfactant and ethanol. The enzyme thermal stabilization in the presence of this surfactant responds to the rearrangement of the secondary structure for having optimal activity/stability. The effect of ethanol is more related with changes in the dielectric properties of the aqueous solution than with protein structural transformations. These results contribute to understand the effects of surfactant-enzyme interactions on the enzyme behavior, from the structural point of view and to rationalize the surfactant-based stabilizing strategies for β-galactosidades. Copyright © 2016 Elsevier B.V. All rights reserved.

Imidazole derivatives as angiotensin II AT1 receptor blockers: Benchmarks, drug-like calculations and quantitative structure-activity relationships modeling

NASA Astrophysics Data System (ADS)

Alloui, Mebarka; Belaidi, Salah; Othmani, Hasna; Jaidane, Nejm-Eddine; Hochlaf, Majdi

2018-03-01

We performed benchmark studies on the molecular geometry, electron properties and vibrational analysis of imidazole using semi-empirical, density functional theory and post Hartree-Fock methods. These studies validated the use of AM1 for the treatment of larger systems. Then, we treated the structural, physical and chemical relationships for a series of imidazole derivatives acting as angiotensin II AT1 receptor blockers using AM1. QSAR studies were done for these imidazole derivatives using a combination of various physicochemical descriptors. A multiple linear regression procedure was used to design the relationships between molecular descriptor and the activity of imidazole derivatives. Results validate the derived QSAR model.

TWRS technical baseline database manager definition document

DOE Office of Scientific and Technical Information (OSTI.GOV)

Acree, C.D.

1997-08-13

This document serves as a guide for using the TWRS Technical Baseline Database Management Systems Engineering (SE) support tool in performing SE activities for the Tank Waste Remediation System (TWRS). This document will provide a consistent interpretation of the relationships between the TWRS Technical Baseline Database Management software and the present TWRS SE practices. The Database Manager currently utilized is the RDD-1000 System manufactured by the Ascent Logic Corporation. In other documents, the term RDD-1000 may be used interchangeably with TWRS Technical Baseline Database Manager.

Inhibitor-based validation of a homology model of the active-site of tripeptidyl peptidase II.

PubMed

De Winter, Hans; Breslin, Henry; Miskowski, Tamara; Kavash, Robert; Somers, Marijke

2005-04-01

A homology model of the active site region of tripeptidyl peptidase II (TPP II) was constructed based on the crystal structures of four subtilisin-like templates. The resulting model was subsequently validated by judging expectations of the model versus observed activities for a broad set of prepared TPP II inhibitors. The structure-activity relationships observed for the prepared TPP II inhibitors correlated nicely with the structural details of the TPP II active site model, supporting the validity of this model and its usefulness for structure-based drug design and pharmacophore searching experiments.

Software Management Environment (SME): Components and algorithms

NASA Technical Reports Server (NTRS)

Hendrick, Robert; Kistler, David; Valett, Jon

1994-01-01

This document presents the components and algorithms of the Software Management Environment (SME), a management tool developed for the Software Engineering Branch (Code 552) of the Flight Dynamics Division (FDD) of the Goddard Space Flight Center (GSFC). The SME provides an integrated set of visually oriented experienced-based tools that can assist software development managers in managing and planning software development projects. This document describes and illustrates the analysis functions that underlie the SME's project monitoring, estimation, and planning tools. 'SME Components and Algorithms' is a companion reference to 'SME Concepts and Architecture' and 'Software Engineering Laboratory (SEL) Relationships, Models, and Management Rules.'

Synthesis-Structure-Activity Relationships in Co3O4 Catalyzed CO Oxidation

NASA Astrophysics Data System (ADS)

Mingle, Kathleen; Lauterbach, Jochen

2018-05-01

In this work, a statistical design and analysis platform was used to develop cobalt oxide based oxidation catalysts prepared via one pot metal salt reduction. An emphasis was placed upon understanding the effects of synthesis conditions, such as heating regimen and Co2+ concentration on the metal salt reduction mechanism, the resultant nanomaterial properties (i.e. size, crystal structure, and crystal faceting), and the catalytic activity in CO oxidation. This was accomplished by carrying out XRD, TEM, and FTIR studies on synthesis intermediates and products. Additionally, high-throughput experimentation was employed to study the performance of Co3O4 oxidation catalysts over a wide range of reaction conditions using a 16-channel fixed bed reactor equipped with a parallel infrared imaging system. Specifically, Co3O4 nanomaterials of varying properties were evaluated for their performance as CO oxidation catalysts. Figure-of-merits including light-off temperatures and activation energies were measured and mapped back to the catalyst properties and synthesis conditions. Statistical analysis methods were used to elucidate significant property-activity relationships as well as the design rules relevant in the synthesis of active catalysts. It was found that CO oxidation light off temperatures could be decreased to <90°C by utilizing the discovered synthesis-structure-activity relationships.

What We Know About the Brain Structure-Function Relationship.

PubMed

Batista-García-Ramó, Karla; Fernández-Verdecia, Caridad Ivette

2018-04-18

How the human brain works is still a question, as is its implication with brain architecture: the non-trivial structure–function relationship. The main hypothesis is that the anatomic architecture conditions, but does not determine, the neural network dynamic. The functional connectivity cannot be explained only considering the anatomical substrate. This involves complex and controversial aspects of the neuroscience field and that the methods and methodologies to obtain structural and functional connectivity are not always rigorously applied. The goal of the present article is to discuss about the progress made to elucidate the structure–function relationship of the Central Nervous System, particularly at the brain level, based on results from human and animal studies. The current novel systems and neuroimaging techniques with high resolutive physio-structural capacity have brought about the development of an integral framework of different structural and morphometric tools such as image processing, computational modeling and graph theory. Different laboratories have contributed with in vivo, in vitro and computational/mathematical models to study the intrinsic neural activity patterns based on anatomical connections. We conclude that multi-modal techniques of neuroimaging are required such as an improvement on methodologies for obtaining structural and functional connectivity. Even though simulations of the intrinsic neural activity based on anatomical connectivity can reproduce much of the observed patterns of empirical functional connectivity, future models should be multifactorial to elucidate multi-scale relationships and to infer disorder mechanisms.

The thermal and mechanical deformation study of up-stream pumping mechanical seal

NASA Astrophysics Data System (ADS)

Chen, H. L.; Xu, C.; Zuo, M. Z.; Wu, Q. B.

2015-01-01

Taking the viscosity-temperature relationship of the fluid film into consideration, a 3-D numerical model was established by ANSYS software which can simulate the heat transfer between the upstream pumping mechanical seal stationary and rotational rings and the fluid film between them as well as simulate the thermal deformation, structure deformation and the coupling deformation of them. According to the calculation result, thermal deformation causes the seal face expansion and the maximum thermal deformation appears at the inside of the seal ring. Pressure results in a mechanical deformation, the maximum deformation occurs at the top of the spiral groove and the overall trend is inward the mating face, opposite to the thermal deformation. The coupling deformation indicate that the thermal deformation can be partly counteracted by pressure deformation. Using this model, the relationship between deformation and shaft speed and the sealing liquid pressure was studied. It's found that the shaft speed will both enhance the thermal and structure deformation and the fluid pressure will enhance the structure deformation but has little to do with the thermal deformation. By changing the sealing material, it's found that material with low thermal expansion coefficient and low elastic modulus will suffer less thermal-pressure deformation.

Robust biological parametric mapping: an improved technique for multimodal brain image analysis

NASA Astrophysics Data System (ADS)

Yang, Xue; Beason-Held, Lori; Resnick, Susan M.; Landman, Bennett A.

2011-03-01

Mapping the quantitative relationship between structure and function in the human brain is an important and challenging problem. Numerous volumetric, surface, region of interest and voxelwise image processing techniques have been developed to statistically assess potential correlations between imaging and non-imaging metrics. Recently, biological parametric mapping has extended the widely popular statistical parametric approach to enable application of the general linear model to multiple image modalities (both for regressors and regressands) along with scalar valued observations. This approach offers great promise for direct, voxelwise assessment of structural and functional relationships with multiple imaging modalities. However, as presented, the biological parametric mapping approach is not robust to outliers and may lead to invalid inferences (e.g., artifactual low p-values) due to slight mis-registration or variation in anatomy between subjects. To enable widespread application of this approach, we introduce robust regression and robust inference in the neuroimaging context of application of the general linear model. Through simulation and empirical studies, we demonstrate that our robust approach reduces sensitivity to outliers without substantial degradation in power. The robust approach and associated software package provides a reliable way to quantitatively assess voxelwise correlations between structural and functional neuroimaging modalities.

Phomentrioloxin, a fungal phytotoxin with potential herbicidal activity, and its derivatives: a structure-activity relationship study.

PubMed

Cimmino, Alessio; Andolfi, Anna; Zonno, Maria Chiara; Boari, Angela; Troise, Ciro; Motta, Andrea; Vurro, Maurizio; Ash, Gavin; Evidente, Antonio

2013-10-09

Phomentrioloxin is a phytotoxic geranylcyclohexenetriol produced in liquid culture by Phomopsis sp. (teleomorph: Diaporthe gulyae), a potential mycoherbicide proposed for the control of the annual weed Carthamus lanatus. In this study, seven derivatives obtained by chemical modifications of the toxin were assayed for phytotoxic, antimicrobial, and zootoxic activities, and the structure-activity relationships were examined. Each compound was tested on nonhost weedy and agrarian plants, fungi, Gram+ and Gram- bacteria, and on brine shrimp larvae. The results provide insights into an investigation of the structural requirements for activity. The hydroxy groups at C-2 and C-4 appeared to be important features for the phytotoxicity, as well as an unchanged cyclohexentriol ring. A role seemed also to be played by the unsaturations of the geranyl side chain. These findings could be useful for understanding the mechanisms of action of new natural products, for identifying the active sites, and possibly in devising new herbicides of natural origin.

Proximal and Distal Outcomes of Organizational Socialization among New Teachers: A Mediation Analysis

ERIC Educational Resources Information Center

Tengku Ariffin, Tengku Faekah; Awang Hashim, Rosna; Yusof, Norhafezah

2014-01-01

This study was designed to examine the relationship between socialization experience and the task performance of new teachers. It proposed to do this by testing a structural model. In explicating the relationship between the two constructs, teacher engagement in workplace learning activities and wellbeing were included in the structural model as…

Function-Oriented Synthesis: How to Design Simplified Analogues of Antibacterial Nucleoside Natural Products?

PubMed

Ichikawa, Satoshi

2016-06-01

It is important to pursue function-oriented synthesis (FOS), a strategy for the design of less structurally complex targets with comparable or superior activity that can be made in a practical manner, because compared to synthetic drugs, many biologically relevant natural products possess large and complex chemical structures that may restrict chemical modifications in a structure-activity relationship study. In this account, we describe recent efforts to simplify complex nucleoside natural products including caprazamycins. Considering the structure-activity relationship study with several truncated analogues, three types of simplified derivatives, namely, oxazolidine, isoxazolidine, and lactam-fused isoxazolidine-containing uridine derivatives, were designed and efficiently synthesized. These simplified derivatives have exhibited promising antibacterial activities. A significant feature of our studies is the rational and drastic simplification of the molecular architecture of caprazamycins. This study provides a novel strategy for the development of a new type of antibacterial agent effective against drug-resistant bacteria. © 2016 The Chemical Society of Japan & Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

Designing Test Suites for Software Interactions Testing

DTIC Science & Technology

2004-01-01

the annual cost of insufficient software testing methods and tools in the United States is between 22.2 to 59.5 billion US dollars [13, 14]. This study...10 (2004), 1–29. [21] Cheng, C., Dumitrescu, A., and Schroeder , P. Generating small com- binatorial test suites to cover input-output relationships... Proceedings of the Conference on the Future of Software Engineering (May 2000), pp. 61 – 72. [51] Hartman, A. Software and hardware testing using

Image processing analysis of nuclear track parameters for CR-39 detector irradiated by thermal neutron

NASA Astrophysics Data System (ADS)

Al-Jobouri, Hussain A.; Rajab, Mustafa Y.

2016-03-01

CR-39 detector which covered with boric acid (H3Bo3) pellet was irradiated by thermal neutrons from (241Am - 9Be) source with activity 12Ci and neutron flux 105 n. cm-2. s-1. The irradiation times -TD for detector were 4h, 8h, 16h and 24h. Chemical etching solution for detector was sodium hydroxide NaOH, 6.25N with 45 min etching time and 60 C˚ temperature. Images of CR-39 detector after chemical etching were taken from digital camera which connected from optical microscope. MATLAB software version 7.0 was used to image processing. The outputs of image processing of MATLAB software were analyzed and found the following relationships: (a) The irradiation time -TD has behavior linear relationships with following nuclear track parameters: i) total track number - NT ii) maximum track number - MRD (relative to track diameter - DT) at response region range 2.5 µm to 4 µm iii) maximum track number - MD (without depending on track diameter - DT). (b) The irradiation time -TD has behavior logarithmic relationship with maximum track number - MA (without depending on track area - AT). The image processing technique principally track diameter - DT can be take into account to classification of α-particle emitters, In addition to the contribution of these technique in preparation of nano- filters and nano-membrane in nanotechnology fields.

Use of Dynamic Models and Operational Architecture to Solve Complex Navy Challenges

NASA Technical Reports Server (NTRS)

Grande, Darby; Black, J. Todd; Freeman, Jared; Sorber, TIm; Serfaty, Daniel

2010-01-01

The United States Navy established 8 Maritime Operations Centers (MOC) to enhance the command and control of forces at the operational level of warfare. Each MOC is a headquarters manned by qualified joint operational-level staffs, and enabled by globally interoperable C41 systems. To assess and refine MOC staffing, equipment, and schedules, a dynamic software model was developed. The model leverages pre-existing operational process architecture, joint military task lists that define activities and their precedence relations, as well as Navy documents that specify manning and roles per activity. The software model serves as a "computational wind-tunnel" in which to test a MOC on a mission, and to refine its structure, staffing, processes, and schedules. More generally, the model supports resource allocation decisions concerning Doctrine, Organization, Training, Material, Leadership, Personnel and Facilities (DOTMLPF) at MOCs around the world. A rapid prototype effort efficiently produced this software in less than five months, using an integrated process team consisting of MOC military and civilian staff, modeling experts, and software developers. The work reported here was conducted for Commander, United States Fleet Forces Command in Norfolk, Virginia, code N5-0LW (Operational Level of War) that facilitates the identification, consolidation, and prioritization of MOC capabilities requirements, and implementation and delivery of MOC solutions.

Space and Missile Systems Center Standard: Software Development

DTIC Science & Technology

2015-01-16

maintenance , or any other activity or combination of activities resulting in products . Within this standard, requirements to “develop,” “define...integration, reuse, reengineering, maintenance , or any other activity that results in products ). The term “developer” encompasses all software team...activities that results in software products . Software development includes new development, modification, reuse, reengineering, maintenance , and any other

Cationic lipids: molecular structure/ transfection activity relationships and interactions with biomembranes.

PubMed

Koynova, Rumiana; Tenchov, Boris

2010-01-01

Abstract Synthetic cationic lipids, which form complexes (lipoplexes) with polyanionic DNA, are presently the most widely used constituents of nonviral gene carriers. A large number of cationic amphiphiles have been synthesized and tested in transfection studies. However, due to the complexity of the transfection pathway, no general schemes have emerged for correlating the cationic lipid chemistry with their transfection efficacy and the approaches for optimizing their molecular structures are still largely empirical. Here we summarize data on the relationships between transfection activity and cationic lipid molecular structure and demonstrate that the transfection activity depends in a systematic way on the lipid hydrocarbon chain structure. A number of examples, including a large series of cationic phosphatidylcholine derivatives, show that optimum transfection is displayed by lipids with chain length of approximately 14 carbon atoms and that the transfection efficiency strongly increases with increase of chain unsaturation, specifically upon replacement of saturated with monounsaturated chains.

Flavonoid interactions during digestion, absorption, distribution and metabolism: a sequential structure-activity/property relationship-based approach in the study of bioavailability and bioactivity.

PubMed

Gonzales, Gerard Bryan; Smagghe, Guy; Grootaert, Charlotte; Zotti, Moises; Raes, Katleen; Van Camp, John

2015-05-01

Flavonoids are a group of polyphenols that provide health-promoting benefits upon consumption. However, poor bioavailability has been a major hurdle in their use as drugs or nutraceuticals. Low bioavailability has been associated with flavonoid interactions at various stages of the digestion, absorption and distribution process, which is strongly affected by their molecular structure. In this review, we use structure-activity/property relationship to discuss various flavonoid interactions with food matrices, digestive enzymes, intestinal transporters and blood proteins. This approach reveals specific bioactive properties of flavonoids in the gastrointestinal tract as well as various barriers for their bioavailability. In the last part of this review, we use these insights to determine the effect of different structural characteristics on the overall bioavailability of flavonoids. Such information is crucial when flavonoid or flavonoid derivatives are used as active ingredients in foods or drugs.

Varic acid analogues from fungus as PTP1B inhibitors: Biological evaluation and structure-activity relationships.

PubMed

Sun, Wenlong; Zhuang, Chunlin; Li, Xia; Zhang, Bowei; Lu, Xinhua; Zheng, Zhihui; Dong, Yuesheng

2017-08-01

Protein tyrosine phosphatase 1B (PTP1B) inhibitors as potential therapies for diabetes and obesity have attracted much attention in recent years. Six varic acid analogues were isolated from two strains of fungi and evaluated for PTP1B inhibition activities. The structure-activity relationships were also characterized and predicted by molecular modeling. Further kinetic studies indicated the reversible and competitive inhibition manner of varic acid analogues. Trivaric acid showed insulin-sensitizing effect not only in vitro but also in vivo, representing a promising lead compound for further optimization. Copyright © 2017 Elsevier Ltd. All rights reserved.

Relating Anaerobic Digestion Microbial Community and Process Function.

PubMed

Venkiteshwaran, Kaushik; Bocher, Benjamin; Maki, James; Zitomer, Daniel

2015-01-01

Anaerobic digestion (AD) involves a consortium of microorganisms that convert substrates into biogas containing methane for renewable energy. The technology has suffered from the perception of being periodically unstable due to limited understanding of the relationship between microbial community structure and function. The emphasis of this review is to describe microbial communities in digesters and quantitative and qualitative relationships between community structure and digester function. Progress has been made in the past few decades to identify key microorganisms influencing AD. Yet, more work is required to realize robust, quantitative relationships between microbial community structure and functions such as methane production rate and resilience after perturbations. Other promising areas of research for improved AD may include methods to increase/control (1) hydrolysis rate, (2) direct interspecies electron transfer to methanogens, (3) community structure-function relationships of methanogens, (4) methanogenesis via acetate oxidation, and (5) bioaugmentation to study community-activity relationships or improve engineered bioprocesses.

The impact of diabetic retinopathy on quality of life: qualitative findings from an item bank development project.

PubMed

Fenwick, Eva K; Pesudovs, Konrad; Khadka, Jyoti; Dirani, Mohamed; Rees, Gwyn; Wong, Tien Y; Lamoureux, Ecosse L

2012-12-01

Assessing the efficacy of treatment modalities for diabetic retinopathy (DR) from the patient's perspective is restricted due to a lack of a comprehensive patient-reported outcome measure. We are developing a DR-specific quality of life (QoL) item bank, and we report here on the qualitative results from the first phase of this project. Eight focus groups and 18 semi-structured interviews were conducted with 57 patients with DR. The sessions were transcribed verbatim and iteratively analysed using the constant comparative method and NVIVO software. Participants had a median age of 58 years (range 27-83 years). Twenty-seven (47%) participants had proliferative DR in the better eye, and 14 (25%) had clinically significant macular oedema. Nine QoL domains were identified, namely visual symptoms, ocular surface symptoms, vision-related activity limitation, mobility, emotional well-being, health concerns, convenience, social, and economic. Participants described many vision-related activity limitations, particularly under challenging lighting conditions; however, socioemotional issues were equally important. Participants felt frustrated due to their visual restrictions, concerned about further vision loss and had difficulty coping with this uncertainty. Restrictions on driving were pervasive, affecting transport, social life, relationships, responsibilities, work and independence. Patients with DR experience many socioemotional issues in addition to vision-related activity limitations. Data from this study will be used to generate data for a DR-specific QoL item bank.

A Graphical User Interface for Software-assisted Tracking of Protein Concentration in Dynamic Cellular Protrusions.

PubMed

Saha, Tanumoy; Rathmann, Isabel; Galic, Milos

2017-07-11

Filopodia are dynamic, finger-like cellular protrusions associated with migration and cell-cell communication. In order to better understand the complex signaling mechanisms underlying filopodial initiation, elongation and subsequent stabilization or retraction, it is crucial to determine the spatio-temporal protein activity in these dynamic structures. To analyze protein function in filopodia, we recently developed a semi-automated tracking algorithm that adapts to filopodial shape-changes, thus allowing parallel analysis of protrusion dynamics and relative protein concentration along the whole filopodial length. Here, we present a detailed step-by-step protocol for optimized cell handling, image acquisition and software analysis. We further provide instructions for the use of optional features during image analysis and data representation, as well as troubleshooting guidelines for all critical steps along the way. Finally, we also include a comparison of the described image analysis software with other programs available for filopodia quantification. Together, the presented protocol provides a framework for accurate analysis of protein dynamics in filopodial protrusions using image analysis software.

The Software Correlator of the Chinese VLBI Network

NASA Technical Reports Server (NTRS)

Zheng, Weimin; Quan, Ying; Shu, Fengchun; Chen, Zhong; Chen, Shanshan; Wang, Weihua; Wang, Guangli

2010-01-01

The software correlator of the Chinese VLBI Network (CVN) has played an irreplaceable role in the CVN routine data processing, e.g., in the Chinese lunar exploration project. This correlator will be upgraded to process geodetic and astronomical observation data. In the future, with several new stations joining the network, CVN will carry out crustal movement observations, quick UT1 measurements, astrophysical observations, and deep space exploration activities. For the geodetic or astronomical observations, we need a wide-band 10-station correlator. For spacecraft tracking, a realtime and highly reliable correlator is essential. To meet the scientific and navigation requirements of CVN, two parallel software correlators in the multiprocessor environments are under development. A high speed, 10-station prototype correlator using the mixed Pthreads and MPI (Massage Passing Interface) parallel algorithm on a computer cluster platform is being developed. Another real-time software correlator for spacecraft tracking adopts the thread-parallel technology, and it runs on the SMP (Symmetric Multiple Processor) servers. Both correlators have the characteristic of flexible structure and scalability.

NASA Workshop on Computational Structural Mechanics 1987, part 3

NASA Technical Reports Server (NTRS)

Sykes, Nancy P. (Editor)

1989-01-01

Computational Structural Mechanics (CSM) topics are explored. Algorithms and software for nonlinear structural dynamics, concurrent algorithms for transient finite element analysis, computational methods and software systems for dynamics and control of large space structures, and the use of multi-grid for structural analysis are discussed.

Synthesis and structure-activity relationship of histone deacetylase (HDAC) inhibitors with triazole-linked cap group.

PubMed

Chen, Po C; Patil, Vishal; Guerrant, William; Green, Patience; Oyelere, Adegboyega K

2008-05-01

Histone deacetylase (HDAC) inhibition is a recent, clinically validated therapeutic strategy for cancer treatment. Small molecule HDAC inhibitors identified so far fall in to three distinct structural motifs: the zinc-binding group (ZBG), a hydrophobic linker, and a recognition cap group. Here we report the suitability of a 1,2,3-triazole ring as a surface recognition cap group-linking moiety in suberoylanilide hydroxamic acid-like (SAHA-like) HDAC inhibitors. Using "click" chemistry (Huisgen cycloaddition reaction), several triazole-linked SAHA-like hydroxamates were synthesized. Structure-activity relationship revealed that the position of the triazole moiety as well as the identity of the cap group markedly affected the in vitro HDAC inhibition and cell growth inhibitory activities of this class of compounds.

MisTec - A software application for supporting space exploration scenario options and technology development analysis and planning

NASA Technical Reports Server (NTRS)

Horsham, Gary A. P.

1992-01-01

This structure and composition of a new, emerging software application, which models and analyzes space exploration scenario options for feasibility based on technology development projections is presented. The software application consists of four main components: a scenario generator for designing and inputting scenario options and constraints; a processor which performs algorithmic coupling and options analyses of mission activity requirements and technology capabilities; a results display which graphically and textually shows coupling and options analysis results; and a data/knowledge base which contains information on a variety of mission activities and (power and propulsion) technology system capabilities. The general long-range study process used by NASA to support recent studies is briefly introduced to provide the primary basis for comparison for discussing the potential advantages to be gained from developing and applying this kind of application. A hypothetical example of a scenario option to facilitate the best conceptual understanding of what the application is, how it works, or the operating methodology, and when it might be applied is presented.

MisTec: A software application for supporting space exploration scenario options and technology development analysis and planning

NASA Technical Reports Server (NTRS)

Horsham, Gary A. P.

1991-01-01

The structure and composition of a new, emerging software application, which models and analyzes space exploration scenario options for feasibility based on technology development projections is presented. The software application consists of four main components: a scenario generator for designing and inputting scenario options and constraints; a processor which performs algorithmic coupling and options analyses of mission activity requirements and technology capabilities; a results display which graphically and textually shows coupling and options analysis results; and a data/knowledge base which contains information on a variety of mission activities and (power and propulsion) technology system capabilities. The general long-range study process used by NASA to support recent studies is briefly introduced to provide the primary basis for comparison for discussing the potential advantages to be gained from developing and applying this king of application. A hypothetical example of a scenario option to facilitate the best conceptual understanding of what the application is, how it works, or the operating methodology, and when it might be applied is presented.

Reuse at the Software Productivity Consortium

NASA Technical Reports Server (NTRS)

Weiss, David M.

1989-01-01

The Software Productivity Consortium is sponsored by 14 aerospace companies as a developer of software engineering methods and tools. Software reuse and prototyping are currently the major emphasis areas. The Methodology and Measurement Project in the Software Technology Exploration Division has developed some concepts for reuse which they intend to develop into a synthesis process. They have identified two approaches to software reuse: opportunistic and systematic. The assumptions underlying the systematic approach, phrased as hypotheses, are the following: the redevelopment hypothesis, i.e., software developers solve the same problems repeatedly; the oracle hypothesis, i.e., developers are able to predict variations from one redevelopment to others; and the organizational hypothesis, i.e., software must be organized according to behavior and structure to take advantage of the predictions that the developers make. The conceptual basis for reuse includes: program families, information hiding, abstract interfaces, uses and information hiding hierarchies, and process structure. The primary reusable software characteristics are black-box descriptions, structural descriptions, and composition and decomposition based on program families. Automated support can be provided for systematic reuse, and the Consortium is developing a prototype reuse library and guidebook. The software synthesis process that the Consortium is aiming toward includes modeling, refinement, prototyping, reuse, assessment, and new construction.

Software Engineering Laboratory (SEL) Data Base Maintenance System (DBAM) user's guide and system description

NASA Technical Reports Server (NTRS)

Lo, P. S.; Card, D.

1983-01-01

The Software Engineering Laboratory (SEL) Data Base Maintenance System (DBAM) is explained. The various software facilities of the SEL, DBAM operating procedures, and DBAM system information are described. The relationships among DBAM components (baseline diagrams), component descriptions, overlay descriptions, indirect command file listings, file definitions, and sample data collection forms are provided.

Progress in the Visualization and Mining of Chemical and Target Spaces.

PubMed

Medina-Franco, José L; Aguayo-Ortiz, Rodrigo

2013-12-01

Chemogenomics is a growing field that aims to integrate the chemical and target spaces. As part of a multi-disciplinary effort to achieve this goal, computational methods initially developed to visualize the chemical space of compound collections and mine single-target structure-activity relationships, are being adapted to visualize and mine complex relationships in chemogenomics data sets. Similarly, the growing evidence that clinical effects are many times due to the interaction of single or multiple drugs with multiple targets, is encouraging the development of novel methodologies that are integrated in multi-target drug discovery endeavors. Herein we review advances in the development and application of approaches to generate visual representations of chemical space with particular emphasis on methods that aim to explore and uncover relationships between chemical and target spaces. Also, progress in the data mining of the structure-activity relationships of sets of compounds screened across multiple targets are discussed in light of the concept of activity landscape modeling. Copyright © 2013 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Analysis of the relationship between end-to-end distance and activity of single-chain antibody against colorectal carcinoma.

PubMed

Zhang, Jianhua; Liu, Shanhong; Shang, Zhigang; Shi, Li; Yun, Jun

2012-08-22

We investigated the relationship of End-to-end distance between VH and VL with different peptide linkers and the activity of single-chain antibodies by computer-aided simulation. First, we developed (G4S)n (where n = 1-9) as the linker to connect VH and VL, and estimated the 3D structure of single-chain Fv antibody (scFv) by homologous modeling. After molecular models were evaluated and optimized, the coordinate system of every protein was built and unified into one coordinate system, and End-to-end distances calculated using 3D space coordinates. After expression and purification of scFv-n with (G4S)n as n = 1, 3, 5, 7 or 9, the immunoreactivity of purified ND-1 scFv-n was determined by ELISA. A multi-factorial relationship model was employed to analyze the structural factors affecting scFv: rn=ABn-ABO2+CDn-CDO2+BCn-BCst2. The relationship between immunoreactivity and r-values revealed that fusion protein structure approached the desired state when the r-value = 3. The immunoreactivity declined as the r-value increased, but when the r-value exceeded a certain threshold, it stabilized. We used a linear relationship to analyze structural factors affecting scFv immunoreactivity.

The influence of corporate structure and quality improvement activities on outcome improvement in residential care homes.

PubMed

Winters, S; Kool, R B; Klazinga, N S; Huijsman, R

2014-08-01

To examine the impact of corporate structure and quality improvement (QI) activities on improvements in client-reported and professional indicators between 2007 and 2009. A cross-sectional study using organizational survey and indicator multilevel modelling to test relationships between corporate structure, QI activities and performance improvements on indicators. In total, 169 residential care homes for the elderly in the Netherlands. Change between 2007 and 2009 in client-reported and professional indicators. A middle-size corporate structure was associated with QI. The QI activity 'multidisciplinary team meetings' was positively correlated with the indicator 'safety environment' for somatic and psycho-geriatric care. The QI activities 'educational material' and 'direct work instructions' were associated negatively with the indicator 'availability of personnel' for somatic clients, but positively for psycho-geriatric clients. QI activities such as 'health plan activities', 'clinical lessons' and 'financial activities' had no relationship to improved performance. For psycho-geriatric clients mainly organizational QI activities were positively associated with QI. The mediating role of the corporate structure for performing QI activities appeared stronger for the change in client-reported than for professional indicators. This study reveals associations between QI activities and corporate structure and changes in indicator performance. A corporate structure was associated with improvement in client-reported indicators, but less on professional indicators, which assumes a central policy at corporate level with impact on client-reported indicators, in contrast to a more local level approach towards activities that result in QI on professional indicators. Tailoring QI activities at the right managerial level may be important to achieve improvement. © The Author 2014. Published by Oxford University Press in association with the International Society for Quality in Health Care; all rights reserved.

DNA Data Visualization (DDV): Software for Generating Web-Based Interfaces Supporting Navigation and Analysis of DNA Sequence Data of Entire Genomes.

PubMed

Neugebauer, Tomasz; Bordeleau, Eric; Burrus, Vincent; Brzezinski, Ryszard

2015-01-01

Data visualization methods are necessary during the exploration and analysis activities of an increasingly data-intensive scientific process. There are few existing visualization methods for raw nucleotide sequences of a whole genome or chromosome. Software for data visualization should allow the researchers to create accessible data visualization interfaces that can be exported and shared with others on the web. Herein, novel software developed for generating DNA data visualization interfaces is described. The software converts DNA data sets into images that are further processed as multi-scale images to be accessed through a web-based interface that supports zooming, panning and sequence fragment selection. Nucleotide composition frequencies and GC skew of a selected sequence segment can be obtained through the interface. The software was used to generate DNA data visualization of human and bacterial chromosomes. Examples of visually detectable features such as short and long direct repeats, long terminal repeats, mobile genetic elements, heterochromatic segments in microbial and human chromosomes, are presented. The software and its source code are available for download and further development. The visualization interfaces generated with the software allow for the immediate identification and observation of several types of sequence patterns in genomes of various sizes and origins. The visualization interfaces generated with the software are readily accessible through a web browser. This software is a useful research and teaching tool for genetics and structural genomics.

A structural equation model of patient-healthcare provider relationships and HIV-infected patient outcomes in Chinese populations.

PubMed

Chen, Wei-Ti; Shiu, Chengshi; Yang, Joyce P; Chuang, Peing; Zhang, Lin; Bao, Meijuan; Lu, Hongzhou

2018-03-01

Obtaining maximum antiretroviral therapy (ART) adherence is critical for maintaining a high CD4 count and strong immune function in PLWHA. Key factors for achieving optimum adherence include good medication self-efficacy, decreased medication-taking difficulties, and positive patient-healthcare provider (HCP) relationships. Limited studies have analyzed the correlation of these factors and ART adherence in Chinese population. In this paper, structural equation modeling was performed to assess the proposed model of relations between patient-HCP relationships and adherence. Audio Computer-Assisted Self-Interview (ACASI) software was used to collect data on ART adherence and patient variables among 227 PLWHA in Shanghai and Taipei. Participants completed a one-time 60-minute ACASI survey that consisted of standardized measures to assess demographics, recent CD4 counts, self-efficacy, patient-HCP relationship, adherence, and medication-taking difficulties. The data shown the relationship between patient-HCP relationships and adherence was significantly consistent with mediation by medication self-efficacy. However, patient-HCP interaction did not directly influence medication-taking difficulties, and medication-taking difficulties did not significantly affect CD4 counts. Furthermore, patient-HCP interactions did not directly impact CD4 counts; rather, the relation was consistent with mediation (by either better medication self-efficacy or better adherence) or by improved adherence alone. Future interventions should be designed to enhance self-management and provide better patient-HCP communication. This improved communication will enhance medication self-efficacy and decrease medication-taking difficulties. This in turn will improve medication adherence and immune function among PLWHA.

Active Learning and Engagement with the Wireless Indoor Location Device (WILD) Learning System

NASA Astrophysics Data System (ADS)

Moldwin, M.; Samson, P. J.; Ojeda, L.; Miller, T.; Yu, J.

2016-12-01

The Wireless Indoor Location Device (WILD) Learning System being developed at the University of Michigan and the Education Technology company A2 Motus LLC provides a unique platform for social learning by allowing students to become active participants in live simulations of complex systems, like hurricane formation. The WILD Learning System enables teachers to engage students in kinesthetic activities that explore complex models from a wide variety of STEAM (Science, Technology, Engineering, Art and Math) disciplines. The system provides students' location, orientation and motion within the classroom and assigns each student different parameters depending on the activity. For example, students learning about hurricanes could be assigned atmospheric pressure levels and asked to arrange themselves around the room to simulate a hurricane. The Wild Learning System software then takes the students' pressure readings and locations and projects their locations overlaid onto a real-time generated simulated pressure weather map enabling the observation of how their arrangement influences the pressure structure. The teacher then could have the students orient themselves in the direction they think the resulting wind field will be based on the pressure contours as the system can show an arrow originating from each of the students position in the direction that they are facing. The system also could incorporate a student response-type system for the instructor to then directly question students about other concepts and record their response to both the kinesthetic activity and other formative assessment questions. The WILD Learning System consists of a sensor package for each student in the class, beacons to enable precise localization of the students, software to calculate student location information, and educational software for a variety of activities. In addition, a software development kit (SDK) is under development that would allow others to create additional learning activities using the WILD Learning System. (WILD Learning System development has been partially supported by NASA's CYGNSS Mission EPO, the NSF and the University of Michigan).

Engine Structures Modeling Software System (ESMOSS)

NASA Technical Reports Server (NTRS)

1991-01-01

Engine Structures Modeling Software System (ESMOSS) is the development of a specialized software system for the construction of geometric descriptive and discrete analytical models of engine parts, components, and substructures which can be transferred to finite element analysis programs such as NASTRAN. The NASA Lewis Engine Structures Program is concerned with the development of technology for the rational structural design and analysis of advanced gas turbine engines with emphasis on advanced structural analysis, structural dynamics, structural aspects of aeroelasticity, and life prediction. Fundamental and common to all of these developments is the need for geometric and analytical model descriptions at various engine assembly levels which are generated using ESMOSS.