Author : Scott Andrew Wildman
Publisher :
Page : 292 pages
File Size : 30,12 MB
Release : 2001
Category :
ISBN :
Author : Hugo Kubinyi
Publisher : Springer Science & Business Media
Page : 413 pages
File Size : 29,24 MB
Release : 1998-04-30
Category : Medical
ISBN : 0792347900
Volumes 2 and 3 of the 3D QSAR in Drug Design series aim to review the progress being made in CoMFA and other 3D QSAR approaches since the publication of the highly successful first volume about four years ago. Volume 2 (Ligand-Protein Interactions and Molecular Similarity) divides into three sections dealing with Ligand-Protein Interactions, Quantum Chemical Models and Molecular Dynamics Simulations, and Pharmacophore Modelling and Molecular Similarity, respectively. Volume 3 (Recent Advances) is also divided into three sections, namely 3D QSAR Methodology: CoMFA and Related Approaches, Receptor Models and Other 3D QSAR Approaches, and 3D QSAR Applications. More than seventy distinguished scientists have contributed nearly forty reviews of their work and related research to these two volumes which are of outstanding quality and timeliness. These works present an up-to-date coverage of the latest developments in all fields of 3D QSAR.
Author : Matthias Dehmer
Publisher : John Wiley & Sons
Page : 437 pages
File Size : 28,7 MB
Release : 2012-09-13
Category : Medical
ISBN : 3527645012
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.
Author :
Publisher :
Page : pages
File Size : 50,52 MB
Release : 1993
Category :
ISBN :
Author :
Publisher : Elsevier
Page : 533 pages
File Size : 21,69 MB
Release : 2011-10-13
Category : Science
ISBN : 0080475329
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 : Kunal Roy
Publisher : Academic Press
Page : 494 pages
File Size : 32,86 MB
Release : 2015-03-03
Category : Medical
ISBN : 0128016337
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 : Roy, Kunal
Publisher : IGI Global
Page : 727 pages
File Size : 36,52 MB
Release : 2015-02-28
Category : Technology & Engineering
ISBN : 1466681373
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 : Roberto Todeschini
Publisher : John Wiley & Sons
Page : 1257 pages
File Size : 30,15 MB
Release : 2009-10-30
Category : Science
ISBN : 9783527628773
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.
Author : James Devillers
Publisher : CRC Press
Page : 811 pages
File Size : 17,85 MB
Release : 2000-03-09
Category : Mathematics
ISBN : 1482296942
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.
Author : Roberto Todeschini
Publisher : John Wiley & Sons
Page : 688 pages
File Size : 48,76 MB
Release : 2008-07-11
Category : Science
ISBN : 3527613110
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.
