Statistical Modelling Of Molecular Descriptors In Qsar Qspr
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Statistical Modelling Of Molecular Descriptors In Qsar Qspr
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Author : Matthias Dehmer
language : en
Publisher: John Wiley & Sons
Release Date : 2012-09-13
Statistical Modelling Of Molecular Descriptors In Qsar Qspr written by Matthias Dehmer and has been published by John Wiley & Sons this book supported file pdf, txt, epub, kindle and other format this book has been release on 2012-09-13 with Medical categories.
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.
Molecular Descriptors In Qsar Qspr
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Author : Mati Karelson
language : en
Publisher: Wiley-Interscience
Release Date : 2000-02-24
Molecular Descriptors In Qsar Qspr written by Mati Karelson and has been published by Wiley-Interscience this book supported file pdf, txt, epub, kindle and other format this book has been release on 2000-02-24 with Medical categories.
Molecular descriptors are mathematical values that describe the structure or shape of molecules, helping predict the activity and properties of molecules in complex experiments. This book describes the equations known as QSAR (quantitative structure-activity relationships) and QSPR (quantitative structure-property relationships), showing how they can be used productively in a wide range of industries.
A Primer On Qsar Qspr Modeling
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Author : Kunal Roy
language : en
Publisher: Springer
Release Date : 2015-04-23
A Primer On Qsar Qspr Modeling written by Kunal Roy and has been published by Springer this book supported file pdf, txt, epub, kindle and other format this book has been release on 2015-04-23 with Science categories.
This brief goes back to basics and describes the Quantitative structure-activity/property relationships (QSARs/QSPRs) that represent predictive models derived from the application of statistical tools correlating biological activity (including therapeutic and toxic) and properties of chemicals (drugs/toxicants/environmental pollutants) with descriptors representative of molecular structure and/or properties. It explains how the sub-discipline of Cheminformatics is used for many applications such as risk assessment, toxicity prediction, property prediction and regulatory decisions apart from drug discovery and lead optimization. The authors also present, in basic terms, how QSARs and related chemometric tools are extensively involved in medicinal chemistry, environmental chemistry and agricultural chemistry for ranking of potential compounds and prioritizing experiments. At present, there is no standard or introductory publication available that introduces this important topic to students of chemistry and pharmacy. With this in mind, the authors have carefully compiled this brief in order to provide a thorough and painless introduction to the fundamental concepts of QSAR/QSPR modelling. The brief is aimed at novice readers.
Topological Indices And Related Descriptors In Qsar And Qspr
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Author : James Devillers
language : en
Publisher: CRC Press
Release Date : 2000-03-09
Topological Indices And Related Descriptors In Qsar And Qspr written by James Devillers and has been published by CRC Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2000-03-09 with Mathematics categories.
Topological Indices and Related Descriptors in QSAR and QSPR reviews the state of the art in this field and highlights the important advances in the generation of descriptors calculated directly from the structure of molecules. This long-awaited comprehensive book provides all the necessary information to calculate and use these descriptors for deriving structure-activity and structure-property relationships. Written by leading experts in the field, this book discusses the physicochemical significance, strengths, and weaknesses of these indices and presents numerous examples of applications. This book will be a valuable reference for anyone involved in the use of QSAR and QSPR in the pharmaceutical, applied chemical, and environmental sciences. It is also suitable for use as a supplementary textbook on related graduate level courses.
Chemometrics Applications And Research
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Author : Andrew G. Mercader
language : en
Publisher: CRC Press
Release Date : 2016-03-30
Chemometrics Applications And Research written by Andrew G. Mercader and has been published by CRC Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2016-03-30 with Science categories.
This important new book provides innovative material, including peer-reviewed chapters and survey articles on new applied research and development, in the scientifically important field of QSAR in medicinal chemistry. QSAR is a growing field because available computing power is continuously increasing, QSAR's potential is enormous, limited only by
Cheminformatics Qsar And Machine Learning Applications For Novel Drug Development
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Author : Kunal Roy
language : en
Publisher: Elsevier
Release Date : 2023-05-23
Cheminformatics Qsar And Machine Learning Applications For Novel Drug Development written by Kunal Roy and has been published by Elsevier this book supported file pdf, txt, epub, kindle and other format this book has been release on 2023-05-23 with Medical categories.
Cheminformatics, QSAR and Machine Learning Applications for Novel Drug Development aims at showcasing different structure-based, ligand-based, and machine learning tools currently used in drug design. It also highlights special topics of computational drug design together with the available tools and databases. The integrated presentation of chemometrics, cheminformatics, and machine learning methods under is one of the strengths of the book.The first part of the content is devoted to establishing the foundations of the area. Here recent trends in computational modeling of drugs are presented. Other topics present in this part include QSAR in medicinal chemistry, structure-based methods, chemoinformatics and chemometric approaches, and machine learning methods in drug design. The second part focuses on methods and case studies including molecular descriptors, molecular similarity, structure-based based screening, homology modeling in protein structure predictions, molecular docking, stability of drug receptor interactions, deep learning and support vector machine in drug design. The third part of the book is dedicated to special topics, including dedicated chapters on topics ranging from de design of green pharmaceuticals to computational toxicology. The final part is dedicated to present the available tools and databases, including QSAR databases, free tools and databases in ligand and structure-based drug design, and machine learning resources for drug design. The final chapters discuss different web servers used for identification of various drug candidates. - Presents chemometrics, cheminformatics and machine learning methods under a single reference - Showcases the different structure-based, ligand-based and machine learning tools currently used in drug design - Highlights special topics of computational drug design and available tools and databases
Molecular Descriptors For Chemoinformatics
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Author : Roberto Todeschini
language : en
Publisher: John Wiley & Sons
Release Date : 2009-10-30
Molecular Descriptors For Chemoinformatics written by Roberto Todeschini and has been published by John Wiley & Sons this book supported file pdf, txt, epub, kindle and other format this book has been release on 2009-10-30 with Science categories.
The number-one reference on the topic now contains a wealth of new data: The entire relevant literature over the past six years has been painstakingly surveyed, resulting in hundreds of new descriptors being added to the list, and some 3,000 new references in the bibliography section. Volume 1 contains an alphabetical listing of more than 3300 descriptors and related terms for chemoinformatic analysis of chemical compound properties, while the second volume lists over 6,000 references selected from 450 journals. To make the data even more accessible, the introductory section has been completely re-written and now contains several "walk-through" reading lists of selected keywords for novice users.
Understanding The Basics Of Qsar For Applications In Pharmaceutical Sciences And Risk Assessment
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Author : Kunal Roy
language : en
Publisher: Academic Press
Release Date : 2015-03-03
Understanding The Basics Of Qsar For Applications In Pharmaceutical Sciences And Risk Assessment written by Kunal Roy and has been published by Academic Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2015-03-03 with Medical categories.
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
Statistical Methods For Evaluating Safety In Medical Product Development
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Author : A. Lawrence Gould
language : en
Publisher: John Wiley & Sons
Release Date : 2015-02-23
Statistical Methods For Evaluating Safety In Medical Product Development written by A. Lawrence Gould and has been published by John Wiley & Sons this book supported file pdf, txt, epub, kindle and other format this book has been release on 2015-02-23 with Medical categories.
This book gives professionals in clinical research valuable information on the challenging issues of the design, execution, and management of clinical trials, and how to resolve these issues effectively. It also provides understanding and practical guidance on the application of contemporary statistical methods to contemporary issues in safety evaluation during medical product development. Each chapter provides sufficient detail to the reader to undertake the design and analysis of experiments at various stages of product development, including comprehensive references to the relevant literature. Provides a guide to statistical methods and application in medical product development Assists readers in undertaking design and analysis of experiments at various stages of product development Features case studies throughout the book, as well as, SAS and R code
3d Qsar In Drug Design
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Author : Hugo Kubinyi
language : en
Publisher: Springer Science & Business Media
Release Date : 2006-04-11
3d Qsar In Drug Design written by Hugo Kubinyi and has been published by Springer Science & Business Media this book supported file pdf, txt, epub, kindle and other format this book has been release on 2006-04-11 with Science categories.
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.