Molecular Descriptors In Qsar Qspr
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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.
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:
Release Date : 2000
Molecular Descriptors In Qsar Qspr written by Mati Karelson and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 2000 with categories.
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.
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
Qsar And Molecular Modeling Studies In Heterocyclic Drugs Ii
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Author : S.P. Gupta
language : en
Publisher: Springer
Release Date : 2006-06-22
Qsar And Molecular Modeling Studies In Heterocyclic Drugs Ii written by S.P. Gupta and has been published by Springer this book supported file pdf, txt, epub, kindle and other format this book has been release on 2006-06-22 with Science categories.
Handbook Of Molecular Descriptors
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Author : Roberto Todeschini
language : en
Publisher: John Wiley & Sons
Release Date : 2008-07-11
Handbook Of Molecular Descriptors 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 2008-07-11 with Science categories.
Quantitative studies on structure-activity and structure-property relationships are powerful tools in directed drug research. In recent years, various strategies have been developed to characterize and classify structural patterns by means of molecular descriptors. It has become possible not only to assess diversities or similarities of structure databases, but molecular descriptors also facilitate the identification of potential bioactive molecules from the rapidly increasing number of compound libraries. They even allow for a controlled de-novo design of new lead structures. This is the most comprehensive collection of molecular descriptors and presents a detailed review from the origins of this research field up to present day. This practically oriented reference book gives a thorough overview of the different molecular descriptors representations and their corresponding molecular descriptors. All descriptors are listed with their definition, symbols and labels, formulas, some numerical examples, data and molecular graphs, while numerous figures and tables aid comprehension of the definitions. Cross-references throughout, a list of acronyms and notations allow easy access to the information needed to solve a specific research problem. Examples of descriptor calculations along with tables of descriptor values for a set of selected reference compounds and an up-to-date reference list add to the practical value of the book, making it an invaluable guide for all those dealing with bioactive molecules as well as for researchers.
Applied Chemoinformatics
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Author : Thomas Engel
language : en
Publisher: John Wiley & Sons
Release Date : 2018-04-19
Applied Chemoinformatics written by Thomas Engel 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 2018-04-19 with Science categories.
Edited by world-famous pioneers in chemoinformatics, this is a clearly structured and applications-oriented approach to the topic, providing up-to-date and focused information on the wide range of applications in this exciting field. The authors explain methods and software tools, such that the reader will not only learn the basics but also how to use the different software packages available. Experts describe applications in such different fields as structure-spectra correlations, virtual screening, prediction of active sites, library design, the prediction of the properties of chemicals, the development of new cosmetics products, quality control in food, the design of new materials with improved properties, toxicity modeling, assessment of the risk of chemicals, and the control of chemical processes. The book is aimed at advanced students as well as lectures but also at scientists that want to learn how chemoinformatics could assist them in solving their daily scientific tasks. Together with the corresponding textbook Chemoinformatics - Basic Concepts and Methods (ISBN 9783527331093) on the fundamentals of chemoinformatics readers will have a comprehensive overview of the field.
Mathematical Descriptors Of Molecules And Biomolecules
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Author : Subhash C. Basak
language : en
Publisher: Springer Nature
Release Date : 2024-09-02
Mathematical Descriptors Of Molecules And Biomolecules written by Subhash C. Basak and has been published by Springer Nature this book supported file pdf, txt, epub, kindle and other format this book has been release on 2024-09-02 with Science categories.
This book provides an up-to-date overview of data driven and evidence-based empirical approaches in the efficient application of chemodescriptors and biodescriptors. Currently there is a steady increase in the use of data analytics and model-based decision support systems in basic and applied research in chemoinformatics, bioinformatics, pharmaceutical drug design, predictive toxicology, and computational biology. Since there are a plethora of modeling methods and a large number of chemodescriptors and biodescriptors available today, robust statistical and machine learning methods are applied throughout. In addition, the development of statistically robust predictive models in rank deficient cases using chemodescrip tors and biodescriptors is discussed. Readers are provided with an up-to-date overview of the theoretical background, calculation methods, and proper use of chemodescriptors and biodescriptors in model building, with special emphasis on computer-assisted organic synthesis, new drug discovery, hazard assessment of chemicals, and computational biology of emerging global pathogens. The book also discusses the applications of alignment-free sequence descriptors (AFSDs) in vaccine design and the characterization of emerging global pathogens such as the Zika virus and SARS-CoV-2. The utility of molecular fragment-based descriptors in building useful quantitative structure-activity relationship (Q)SAR) models is detailed as is the use of mathematical structural descriptors in chemical synthesis planning.