Understanding the Basics of QSAR for Applications in Pharmaceutical Sciences and Risk Assessment PDF Download

Author: Kunal Roy
Publisher: Academic Press
ISBN: 0128016337
Category : Medical
Languages : en
Pages : 484

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Book Description
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: Kunal Roy
Publisher: Springer
ISBN: 3319172816
Category : Science
Languages : en
Pages : 121

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Book Description
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.

Author: Hugo Kubinyi
Publisher: John Wiley & Sons
ISBN: 3527616837
Category : Science
Languages : de
Pages : 252

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Book Description
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: Hugo Kubinyi
Publisher: Springer Science & Business Media
ISBN: 0306468573
Category : Science
Languages : en
Pages : 417

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Book Description
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: Matthias Dehmer
Publisher: John Wiley & Sons
ISBN: 3527645012
Category : Medical
Languages : en
Pages : 437

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Book Description
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: Tomasz Puzyn
Publisher: Springer Science & Business Media
ISBN: 1402097832
Category : Science
Languages : en
Pages : 428

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Book Description
This book presents an interdisciplinary overview on the most recent advances in QSAR studies. The first part consists of a comprehensive review of QSAR methodology. The second part highlights the interdisciplinary aspects and new areas of QSAR modelling.

Author: Kunal Roy
Publisher: Springer
ISBN: 3319568507
Category : Science
Languages : en
Pages : 555

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Book Description
The book covers theoretical background and methodology as well as all current applications of Quantitative Structure-Activity Relationships (QSAR). Written by an international group of recognized researchers, this edited volume discusses applications of QSAR in multiple disciplines such as chemistry, pharmacy, environmental and agricultural sciences addressing data gaps and modern regulatory requirements. Additionally, the applications of QSAR in food science and nanoscience have been included – two areas which have only recently been able to exploit this versatile tool. This timely addition to the series is aimed at graduate students, academics and industrial scientists interested in the latest advances and applications of QSAR.

Author: H. Timmerman
Publisher: Elsevier
ISBN: 9780080545004
Category : Science
Languages : en
Pages : 490

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Book Description
Based on topics presented at the Annual Japanese (Quantitative) Structure-Activity Relationship Symposium and the Biennial China-Japan Drug Design and Development conference, the topics in this volume cover almost every procedure and subdiscipline in the SAR discipline. They are categorized in three sections. Section one includes topics illustrating newer methodologies relating to ligand-receptor, molecular graphics and receptor modelling as well as the three-dimensional (Q)SAR examples with the active analogue approach and the comparative molecular field analysis. In section 2 the hydrophobicity parameters, log P (1-octanol/water) for compound series of medicinal-chemical interest are analysed physico-organic chemically. Section 3 contains the examples based on the traditional Hansch QSAR approach. A variety of methodologies and procedures are presented in this single volume, along with their methodological philosophies.

Author:
Publisher: Elsevier
ISBN: 0080475329
Category : Science
Languages : en
Pages : 532

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Book Description
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: James Devillers
Publisher: CRC Press
ISBN: 1482296942
Category : Mathematics
Languages : en
Pages : 811

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Book Description
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.