Quantitative Structure Activity Relationship

Author : Kunal Roy
Publisher : Academic Press
ISBN 13 : 0128016337
Total Pages : 494 pages
Book Rating : 4.36/5 ( download)

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Download or read book Understanding the Basics of QSAR for Applications in Pharmaceutical Sciences and Risk Assessment written by Kunal Roy and published by Academic Press. This book was released on 2015-03-03 with total page 494 pages. Available in PDF, EPUB and Kindle. Book excerpt: Understanding the Basics of QSAR for Applications in Pharmaceutical Sciences and Risk Assessment describes the historical evolution of quantitative structure-activity relationship (QSAR) approaches and their fundamental principles. This book includes clear, introductory coverage of the statistical methods applied in QSAR and new QSAR techniques, such as HQSAR and G-QSAR. Containing real-world examples that illustrate important methodologies, this book identifies QSAR as a valuable tool for many different applications, including drug discovery, predictive toxicology and risk assessment. Written in a straightforward and engaging manner, this is the ideal resource for all those looking for general and practical knowledge of QSAR methods. Includes numerous practical examples related to QSAR methods and applications Follows the Organization for Economic Co-operation and Development principles for QSAR model development Discusses related techniques such as structure-based design and the combination of structure- and ligand-based design tools

Author : Fatma Kandemirli
Publisher : BoD – Books on Demand
ISBN 13 : 9535134094
Total Pages : 90 pages
Book Rating : 4.91/5 ( download)

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Download or read book Quantitative Structure-activity Relationship written by Fatma Kandemirli and published by BoD – Books on Demand. This book was released on 2017-08-30 with total page 90 pages. Available in PDF, EPUB and Kindle. Book excerpt: The book, which is related to QSAR in sciences, is divided into five main chapters. The first chapter is the Introductory chapter. The second chapter aims to provide an update of the recent advances in the field of rational design of PDE inhibitors. The third chapter includes designing a series of peptidic inhibitors that possessed a substrate transition-state analog and evaluating the structure-activity relationship of the designed inhibitors, based on docking and scoring, using the docking simulation software Molecular Operating Environment. The aim of the forth chapter is to develop structure-property relationships for the qualitative and quantitative prediction of the reverse-phase liquid chromatographic retention times of chlorogenic acids. The final chapter aims to determine the model of interactions between the natural compounds with anti-inflammatory molecular target by molecular docking analysis.

Author : Roy, Kunal
Publisher : IGI Global
ISBN 13 : 1466681373
Total Pages : 727 pages
Book Rating : 4.78/5 ( download)

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Download or read book Quantitative Structure-Activity Relationships in Drug Design, Predictive Toxicology, and Risk Assessment written by Roy, Kunal and published by IGI Global. This book was released on 2015-02-28 with total page 727 pages. Available in PDF, EPUB and Kindle. Book excerpt: Quantitative structure-activity relationships (QSARs) represent predictive models derived from the application of statistical tools correlating biological activity or other properties of chemicals with descriptors representative of molecular structure and/or property. Quantitative Structure-Activity Relationships in Drug Design, Predictive Toxicology, and Risk Assessment discusses recent advancements in the field of QSARs with special reference to their application in drug development, predictive toxicology, and chemical risk analysis. Focusing on emerging research in the field, this book is an ideal reference source for industry professionals, students, and academicians in the fields of medicinal chemistry and toxicology.

Author :
Publisher : Elsevier
ISBN 13 : 0080475329
Total Pages : 533 pages
Book Rating : 4.25/5 ( download)

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Download or read book Quantitative Structure-Activity Relationships (QSAR) for Pesticide Regulatory Purposes written by and published by Elsevier. This book was released on 2011-10-13 with total page 533 pages. Available in PDF, EPUB and Kindle. Book excerpt: Quantitative Structure-Activity Relationship (QSAR) for Pesticide Regulatory Purposes stems from the experience of the EC funded project DEMETRA. This project combined institutes involved in the regulatory process of pesticides, industries of the sector and scientists to develop and offer original software for the prediction of ecotoxicity of pesticides. Then to be used within the dossier preparation for pesticide registration. The basis of this book is more than three-years of research activities, discussions, studies and successful models. This experience represents a useful example not only for the case of pesticides, but also for the prediction of ecotoxicity and toxicity in general. QSAR is used to link a given property of a chemical compound with some features related to its structure. The theoretical toxicological, chemical and information technology aspects will be treated considering the regulatory issues. Innovative hybrid systems will be described, for the toxicity prediction of pesticides and related compounds, directly useful for pesticide evaluation within the Dossier preparation for pesticide registration. Five endpoints will also be discussed, addressing issues as standardisation, verification, validation, accessibility, reproducibility. The driving force for Quantitative Structure-Activity Relationship (QSAR) for Pesticide Regulatory Purposes is that all the issues of concern for end-users are analysed, discussed and solutions proposed further. An innovative feature is that, in order to offer powerful QSAR models, the book discusses and reports on integrated QSAR models, combined into a unique hybrid system. * Assesses the needs of regulators for pesticide approval and how these needs affect QSAR models * Combines theoretical discussion with practical examples, including five worked examples of hybrid systems * Refers to original software available through the internet

Author : Romualdo Benigni
Publisher : CRC Press
ISBN 13 : 0203010825
Total Pages : 302 pages
Book Rating : 4.22/5 ( download)

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Download or read book Quantitative Structure-Activity Relationship (QSAR) Models of Mutagens and Carcinogens written by Romualdo Benigni and published by CRC Press. This book was released on 2003-02-26 with total page 302 pages. Available in PDF, EPUB and Kindle. Book excerpt: Applied with success in a number of areas, QSAR studies have become particularly popular in the rational design of drugs and pesticides. Much has been published on the principles of QSAR in this area, but not on their application s to toxic chemicals. This book provides the first comprehensive, interdisciplinary presentation of QSAR studies on

Author : Hugo Kubinyi
Publisher : Springer Science & Business Media
ISBN 13 : 0306468573
Total Pages : 413 pages
Book Rating : 4.75/5 ( download)

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Download or read book 3D QSAR in Drug Design written by Hugo Kubinyi and published by Springer Science & Business Media. This book was released on 2006-04-11 with total page 413 pages. Available in PDF, EPUB and Kindle. Book excerpt: Significant progress has been made in the study of three-dimensional quantitative structure-activity relationships (3D QSAR) since the first publication by Richard Cramer in 1988 and the first volume in the series. 3D QSAR in Drug Design. Theory, Methods and Applications, published in 1993. The aim of that early book was to contribute to the understanding and the further application of CoMFA and related approaches and to facilitate the appropriate use of these methods. Since then, hundreds of papers have appeared using the quickly developing techniques of both 3D QSAR and computational sciences to study a broad variety of biological problems. Again the editor(s) felt that the time had come to solicit reviews on published and new viewpoints to document the state of the art of 3D QSAR in its broadest definition and to provide visions of where new techniques will emerge or new appli- tions may be found. The intention is not only to highlight new ideas but also to show the shortcomings, inaccuracies, and abuses of the methods. We hope this book will enable others to separate trivial from visionary approaches and me-too methodology from in- vative techniques. These concerns guided our choice of contributors. To our delight, our call for papers elicited a great many manuscripts.

Author : M. Nendza
Publisher : Springer Science & Business Media
ISBN 13 : 1461558050
Total Pages : 279 pages
Book Rating : 4.57/5 ( download)

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Download or read book Structure—Activity Relationships in Environmental Sciences written by M. Nendza and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 279 pages. Available in PDF, EPUB and Kindle. Book excerpt: Structure-Activity Relationships in Environmental Science is the first book of its kind that brings together information from a variety of sources into one document. It provides a comprehensive overview of the entire field of quantitative structure-activity relationships (QSARs) as well as being a reference for SAR experts. The book comprises three parts. Part One covers the theoretical background of structure-activity studies and Part Two deals with the practical applications of such methods in the environmental sciences. Part Three critically discusses SAR models with respect to their reliability and their aptness in environmental hazard and risk assessment. Recommendations are made as to which model to use and the case is presented for using QSARs in hazard assessment. The use of QSARs is becoming increasingly important since there is little experimental data available on environmentally relevant chemicals. Structure-Activity Relationships in Environmental Sciences will thus serve as an invaluable guide to both postgraduate and research scientists as well as professional ecologists.

Author : Hugo Kubinyi
Publisher : John Wiley & Sons
ISBN 13 : 3527616837
Total Pages : 252 pages
Book Rating : 4.31/5 ( download)

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Download or read book QSAR written by Hugo Kubinyi and published by John Wiley & Sons. This book was released on 2008-07-11 with total page 252 pages. Available in PDF, EPUB and Kindle. Book excerpt: Finding the new remedy for a certain disease: an inspired goal. QSAR, an invaluable tool in drug design, aids scientists to attain this aim. This book is a long-awaited comprehensive text to QSAR and related approaches. It provides a practice-oriented introduction to the theory, methods and analyses for QSAR relationships, including modelling-based and 3D approaches. Hugo Kubinyi is a leading expert in QSAR. Readers will benefit from the author's 20 years of practical experience, from his careful calculations and recalculations of thousands of QSAR equations. Among the topics covered are: - physiocochemical parameters - quantitative models - statistical methods - Hansch analysis - Free Wilson analysis - 3D-QSAR approaches The book can readily be used as a textbook due to its high didactic value and numerous examples (over 200 equations and 1100 references).

Author : Om Silakari
Publisher : Academic Press
ISBN 13 : 0128205474
Total Pages : 398 pages
Book Rating : 4.71/5 ( download)

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Download or read book Concepts and Experimental Protocols of Modelling and Informatics in Drug Design written by Om Silakari and published by Academic Press. This book was released on 2020-11-05 with total page 398 pages. Available in PDF, EPUB and Kindle. Book excerpt: Concepts and Experimental Protocols of Modelling and Informatics in Drug Design discusses each experimental protocol utilized in the field of bioinformatics, focusing especially on computer modeling for drug development. It helps the user in understanding the field of computer-aided molecular modeling (CAMM) by presenting solved exercises and examples. The book discusses topics such as fundamentals of molecular modeling, QSAR model generation, protein databases and how to use them to select and analyze protein structure, and pharmacophore modeling for drug targets. Additionally, it discusses data retrieval system, molecular surfaces, and freeware and online servers. The book is a valuable source for graduate students and researchers on bioinformatics, molecular modeling, biotechnology and several members of biomedical field who need to understand more about computer-aided molecular modeling. Presents exercises with solutions to aid readers in validating their own protocol Brings a thorough interpretation of results of each exercise to help readers compare them to their own study Explains each parameter utilized in the algorithms to help readers understand and manipulate various features of molecules and target protein to design their study

Author : Matthias Dehmer
Publisher : John Wiley & Sons
ISBN 13 : 3527645012
Total Pages : 437 pages
Book Rating : 4.15/5 ( download)

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Download or read book Statistical Modelling of Molecular Descriptors in QSAR/QSPR written by Matthias Dehmer and published by John Wiley & Sons. This book was released on 2012-09-13 with total page 437 pages. Available in PDF, EPUB and Kindle. Book excerpt: This handbook and ready reference presents a combination of statistical, information-theoretic, and data analysis methods to meet the challenge of designing empirical models involving molecular descriptors within bioinformatics. The topics range from investigating information processing in chemical and biological networks to studying statistical and information-theoretic techniques for analyzing chemical structures to employing data analysis and machine learning techniques for QSAR/QSPR. The high-profile international author and editor team ensures excellent coverage of the topic, making this a must-have for everyone working in chemoinformatics and structure-oriented drug design.