Quantitative Structure-Activity Relationships in Drug Design, Predictive Toxicology, and Risk Assessment PDF Download

Author: Roy, Kunal
Publisher: IGI Global
ISBN: 1466681373
Category : Technology & Engineering
Languages : en
Pages : 727

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Book Description
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: Kunal Roy
Publisher: Academic Press
ISBN: 0128016337
Category : Medical
Languages : en
Pages : 494

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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: John Topliss
Publisher: Elsevier
ISBN: 0323146872
Category : Medical
Languages : en
Pages : 535

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Book Description
Medicinal Chemistry, Volume 19: Quantitative Structure-Activity Relationships of Drugs is a critical review of the applications of various quantitative structure-activity relationship (QSAR) methodologies in different drug therapeutic areas and discusses the results in terms of their contribution to medicinal chemistry. After briefly describing the developments in QSAR research, this 12-chapter volume goes on discussing the contributions of QSAR methodology in elucidating drug action and rational development of drugs against bacterial, fungal, viral, and other parasitic infections of man. Other chapters explore the mode of action and QSAR of antitumor, cardiovascular, antiallergic, antiulcer, antiarthritic, and nonsteroidal antiinflammatory drugs (NSAID) agents. The discussion then shifts to the pharmacologic effects and QSAR analysis of central nervous system agents, steroids, and other hormones. A chapter examines the major chemicals affecting insects and mites, with particular emphasis on the parameters of binding correlation and reactivity for insect and mite enzymes. The concluding chapters cover the limitations of the QSAR approach in the quantitative treatment of drug absorption, distribution, and metabolism. This volume is of great value to medicinal chemists, scientists, and researchers.

Author: H. Timmerman
Publisher: Elsevier
ISBN: 0080545009
Category : Computers
Languages : en
Pages : 509

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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: Hugo Kubinyi
Publisher: Springer Science & Business Media
ISBN: 0792347900
Category : Medical
Languages : en
Pages : 413

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Book Description
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: Eric J. Lien
Publisher: CRC Press
ISBN: 1000146898
Category : Medical
Languages : en
Pages : 386

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Book Description
This book focuses on the quantitative structure-activity relationship of the disposition and activities of various pharmacological groups. It presents a systematic approach for linking different side effect of drugs to their molecular structure and physiochemical properties.

Author: David J. Livingstone
Publisher: Royal Society of Chemistry
ISBN: 1849731667
Category : Medical
Languages : en
Pages : 517

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Book Description
This book brings together drug design practitioners, all leaders in their field, who are actively advancing the field of quantitative methods to guide drug discovery, from structure-based design to empirical statistical models - from rule-based approaches to toxicology to the fields of bioinformatics and systems biology. The aim of the book is to show how various facets of the drug discovery process can be addressed in a quantitative fashion (ie: numerical analysis to enable robust predictions to be made). Each chapter includes a brief review of the topic showing the historical development of.

Author: M Michael Gromiha
Publisher: World Scientific
ISBN: 9811211884
Category : Science
Languages : en
Pages : 424

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Book Description
This book is indexed in Chemical Abstracts ServiceThe interactions of proteins with other molecules are important in many cellular activities. Investigations have been carried out to understand the recognition mechanism, identify the binding sites, analyze the the binding affinity of complexes, and study the influence of mutations on diseases. Protein interactions are also crucial in structure-based drug design.This book covers computational analysis of protein-protein, protein-nucleic acid and protein-ligand interactions and their applications. It provides up-to-date information and the latest developments from experts in the field, using illustrations to explain the key concepts and applications. This volume can serve as a single source on comparative studies of proteins interacting with proteins/DNAs/RNAs/carbohydrates and small molecules.

Author: Yvonne C. Martin
Publisher: CRC Press
ISBN: 1420071009
Category : Medical
Languages : en
Pages : 284

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Book Description
Since the publication of the first edition, the field has changed dramatically. Scientists can now explicitly consider 3D features in quantitative structure-activity relationship (QSAR) studies and often have the 3D structure of the macromolecular target to guide the 3D QSAR. Improvements in computer hardware and software have also made the methods

Author: Kunal Roy
Publisher: Springer
ISBN: 3319172816
Category : Science
Languages : en
Pages : 129

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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.