Quantitative Structure-Activity Relationships in Drug Design, Predictive Toxicology, and Risk Assessment PDF Download
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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: Roy, Kunal
Publisher: IGI Global
ISBN: 1466681373
Category : Technology & Engineering
Languages : en
Pages : 727
Get Book Here
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: Romualdo Benigni
Publisher: CRC Press
ISBN: 0203010825
Category : Medical
Languages : en
Pages : 302
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Book Description
Applied with success in a number of areas, QSAR studies have become particularly popular in the rational design of drugs and pesticides. Much has been published on the principles of QSAR in this area, but not on their application s to toxic chemicals. This book provides the first comprehensive, interdisciplinary presentation of QSAR studies on
Author: Fatma Kandemirli
Publisher: BoD – Books on Demand
ISBN: 9535134094
Category : Science
Languages : en
Pages : 90
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Book Description
The book, which is related to QSAR in sciences, is divided into five main chapters. The first chapter is the Introductory chapter. The second chapter aims to provide an update of the recent advances in the field of rational design of PDE inhibitors. The third chapter includes designing a series of peptidic inhibitors that possessed a substrate transition-state analog and evaluating the structure-activity relationship of the designed inhibitors, based on docking and scoring, using the docking simulation software Molecular Operating Environment. The aim of the forth chapter is to develop structure-property relationships for the qualitative and quantitative prediction of the reverse-phase liquid chromatographic retention times of chlorogenic acids. The final chapter aims to determine the model of interactions between the natural compounds with anti-inflammatory molecular target by molecular docking analysis.
Author: M. Nendza
Publisher: Springer Science & Business Media
ISBN: 1461558050
Category : Science
Languages : en
Pages : 279
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Book Description
Structure-Activity Relationships in Environmental Science is the first book of its kind that brings together information from a variety of sources into one document. It provides a comprehensive overview of the entire field of quantitative structure-activity relationships (QSARs) as well as being a reference for SAR experts. The book comprises three parts. Part One covers the theoretical background of structure-activity studies and Part Two deals with the practical applications of such methods in the environmental sciences. Part Three critically discusses SAR models with respect to their reliability and their aptness in environmental hazard and risk assessment. Recommendations are made as to which model to use and the case is presented for using QSARs in hazard assessment. The use of QSARs is becoming increasingly important since there is little experimental data available on environmentally relevant chemicals. Structure-Activity Relationships in Environmental Sciences will thus serve as an invaluable guide to both postgraduate and research scientists as well as professional ecologists.
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: 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: 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: Fabio Roli
Publisher: Springer
ISBN: 354025966X
Category : Computers
Languages : en
Pages : 397
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Book Description
The fusion of di?erent information sourcesis a persistent and intriguing issue. It hasbeenaddressedforcenturiesinvariousdisciplines,includingpoliticalscience, probability and statistics, system reliability assessment, computer science, and distributed detection in communications. Early seminal work on fusion was c- ried out by pioneers such as Laplace and von Neumann. More recently, research activities in information fusion have focused on pattern recognition. During the 1990s,classi?erfusionschemes,especiallyattheso-calleddecision-level,emerged under a plethora of di?erent names in various scienti?c communities, including machine learning, neural networks, pattern recognition, and statistics. The d- ferent nomenclatures introduced by these communities re?ected their di?erent perspectives and cultural backgrounds as well as the absence of common forums and the poor dissemination of the most important results. In 1999, the ?rst workshop on multiple classi?er systems was organized with the main goal of creating a common international forum to promote the diss- ination of the results achieved in the diverse communities and the adoption of a common terminology, thus giving the di?erent perspectives and cultural ba- grounds some concrete added value. After ?ve meetings of this workshop, there is strong evidence that signi?cant steps have been made towards this goal. - searchers from these diverse communities successfully participated in the wo- shops, and world experts presented surveys of the state of the art from the perspectives of their communities to aid cross-fertilization.
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).
