Quantitative Structure Activity Relationships In Drug Design Predictive Toxicology And Risk Assessment

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

Roy, Kunal
Quantitative Structure Activity Relationships in Drug Design Predictive Toxicology and Risk Assessment Book PDF

Author : Roy, Kunal
Publisher : IGI Global
Page : 727 pages
File Size : 45,5 Mb
Release : 2015-02-28
Category : Technology & Engineering
ISBN : 9781466681378

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Quantitative Structure-Activity Relationships in Drug Design, Predictive Toxicology, and Risk Assessment by Roy, Kunal Pdf

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.

Drug Design Strategies

David J. Livingstone,Andrew M. Davis
Drug Design Strategies Book PDF

Author : David J. Livingstone,Andrew M. Davis
Publisher : Royal Society of Chemistry
Page : 517 pages
File Size : 45,5 Mb
Release : 2012
Category : Medical
ISBN : 9781849731669

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Drug Design Strategies by David J. Livingstone,Andrew M. Davis Pdf

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.

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

Kunal Roy,Supratik Kar,Rudra Narayan Das
Understanding the Basics of QSAR for Applications in Pharmaceutical Sciences and Risk Assessment Book PDF

Author : Kunal Roy,Supratik Kar,Rudra Narayan Das
Publisher : Academic Press
Page : 484 pages
File Size : 49,7 Mb
Release : 2015-03-03
Category : Medical
ISBN : 9780128016336

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Understanding the Basics of QSAR for Applications in Pharmaceutical Sciences and Risk Assessment by Kunal Roy,Supratik Kar,Rudra Narayan Das Pdf

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

Computational Toxicology

Sean Ekins
Computational Toxicology Book PDF

Author : Sean Ekins
Publisher : John Wiley & Sons
Page : 450 pages
File Size : 45,6 Mb
Release : 2018-02-13
Category : Science
ISBN : 9781119282563

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Computational Toxicology by Sean Ekins Pdf

A key resource for toxicologists across a broad spectrum of fields, this book offers a comprehensive analysis of molecular modelling approaches and strategies applied to risk assessment for pharmaceutical and environmental chemicals. Provides a perspective of what is currently achievable with computational toxicology and a view to future developments Helps readers overcome questions of data sources, curation, treatment, and how to model / interpret critical endpoints that support 21st century hazard assessment Assembles cutting-edge concepts and leading authors into a unique and powerful single-source reference Includes in-depth looks at QSAR models, physicochemical drug properties, structure-based drug targeting, chemical mixture assessments, and environmental modeling Features coverage about consumer product safety assessment and chemical defense along with chapters on open source toxicology and big data

Computational Toxicology

Sean Ekins
Computational Toxicology Book PDF

Author : Sean Ekins
Publisher : John Wiley & Sons
Page : 855 pages
File Size : 46,5 Mb
Release : 2007-06-30
Category : Science
ISBN : 9780470145883

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Computational Toxicology by Sean Ekins Pdf

A comprehensive analysis of state-of-the-art molecular modeling approaches and strategies applied to risk assessment for pharmaceutical and environmental chemicals This unique volume describes how the interaction of molecules with toxicologically relevant targets can be predicted using computer-based tools utilizing X-ray crystal structures or homology, receptor, pharmacophore, and quantitative structure activity relationship (QSAR) models of human proteins. It covers the in vitro models used, newer technologies, and regulatory aspects. The book offers a complete systems perspective to risk assessment prediction, discussing experimental and computational approaches in detail, with: * An introduction to toxicology methods and an explanation of computational methods * In-depth reviews of QSAR methods applied to enzymes, transporters, nuclear receptors, and ion channels * Sections on applying computers to toxicology assessment in the pharmaceutical industry and in the environmental arena * Chapters written by leading international experts * Figures that illustrate computational models and references for further information This is a key resource for toxicologists and scientists in the pharmaceutical industry and environmental sciences as well as researchers involved in ADMET, drug discovery, and technology and software development.

Ecotoxicological QSARs

Kunal Roy
Ecotoxicological QSARs Book PDF

Author : Kunal Roy
Publisher : Humana
Page : 830 pages
File Size : 54,8 Mb
Release : 2021-01-31
Category : Medical
ISBN : 1071601520

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Ecotoxicological QSARs by Kunal Roy Pdf

This volume focuses on computational modeling of the ecotoxicity of chemicals and presents applications of quantitative structure–activity relationship models (QSARs) in the predictive toxicology field in a regulatory context. The extensive book covers a variety of protocols for descriptor computation, data curation, feature selection, learning algorithms, validation of models, applicability domain assessment, confidence estimation for predictions, and much more, as well as case studies and literature reviews on a number of hot topics. Written for the Methods in Pharmacology and Toxicology series, chapters include the kind of practical advice that is essential for researchers everywhere. Authoritative and comprehensive, Ecotoxicological QSARs is an ideal source to update readers in the field with current practices and introduce to them new developments and should therefore be very useful for researchers in academia, industries, and regulatory bodies.

Quantitative Structure-Activity Relationship (QSAR) Models of Mutagens and Carcinogens

Romualdo Benigni
Quantitative Structure Activity Relationship QSAR Models of Mutagens and Carcinogens Book PDF

Author : Romualdo Benigni
Publisher : CRC Press
Page : 441 pages
File Size : 41,6 Mb
Release : 2003-02-26
Category : Medical
ISBN : 9781135505691

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Quantitative Structure-Activity Relationship (QSAR) Models of Mutagens and Carcinogens by Romualdo Benigni Pdf

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

Computational Systems Pharmacology and Toxicology

Rudy J Richardson,Dale E Johnson
Computational Systems Pharmacology and Toxicology Book PDF

Author : Rudy J Richardson,Dale E Johnson
Publisher : Royal Society of Chemistry
Page : 332 pages
File Size : 55,5 Mb
Release : 2017-03-01
Category : Science
ISBN : 9781788011204

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Computational Systems Pharmacology and Toxicology by Rudy J Richardson,Dale E Johnson Pdf

The network approaches of systems pharmacology and toxicology serve as early predictors of the most relevant screening approach to pursue both in drug discovery and development and ecotoxicological assessments. Computational approaches have the potential to improve toxicological experimental design, enable more rapid drug efficacy and safety testing and also reduce the number of animals used in experimentation. Rapid advances in availability of computing technology hold tremendous promise for advancing applied and basic science and increasing the efficiency of risk assessment. This book provides an understanding of the basic principles of computational toxicology and the current methods of predictive toxicology using chemical structures, toxicity-related databases, in silico chemical-protein docking, and biological pathway tools. The book begins with an introduction to systems pharmacology and toxicology and computational tools followed by a section exploring modelling adverse outcomes and events. The second part of the book covers the discovery of protein targets and the characterisation of toxicant-protein interactions. Final chapters include case studies and additionally discuss interactions between phytochemicals and Western therapeutics. This book will be useful for scientists involved in environmental research and risk assessment. It will be a valuable resource for postgraduate students and researchers wishing to learn about key methods used in studying biological targets both from a toxicity and pharmacological activity standpoint.

QSAR in Safety Evaluation and Risk Assessment

Huixiao Hong
QSAR in Safety Evaluation and Risk Assessment Book PDF

Author : Huixiao Hong
Publisher : Elsevier
Page : 566 pages
File Size : 40,9 Mb
Release : 2023-08-12
Category : Science
ISBN : 9780443153402

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QSAR in Safety Evaluation and Risk Assessment by Huixiao Hong Pdf

QSAR in Safety Evaluation and Risk Assessment provides comprehensive coverage on QSAR methods, tools, data sources, and models focusing on applications in products safety evaluation and chemicals risk assessment. Organized into five parts, the book covers almost all aspects of QSAR modeling and application. Topics in the book include methods of QSAR, from both scientific and regulatory viewpoints; data sources available for facilitating QSAR models development; software tools for QSAR development; and QSAR models developed for assisting safety evaluation and risk assessment. Chapter contributors are authored by a lineup of active scientists in this field. The chapters not only provide professional level technical summarizations but also cover introductory descriptions for all aspects of QSAR for safety evaluation and risk assessment. Provides comprehensive content about the QSAR techniques and models in facilitating the safety evaluation of drugs and consumer products and risk assesment of environmental chemicals Includes some of the most cutting-edge methodologies such as deep learning and machine learning for QSAR Offers detailed procedures of modeling and provides examples of each model's application in real practice

Quantitative Structure-activity Relationships of Drugs

John G. Topliss
Quantitative Structure activity Relationships of Drugs Book PDF

Author : John G. Topliss
Publisher : Unknown
Page : 544 pages
File Size : 42,5 Mb
Release : 1983
Category : Drugs
ISBN : UOM:39015006042512

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Quantitative Structure-activity Relationships of Drugs by John G. Topliss Pdf

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. Othe ...

Neural Networks in QSAR and Drug Design

James Devillers
Neural Networks in QSAR and Drug Design Book PDF

Author : James Devillers
Publisher : Academic Press
Page : 284 pages
File Size : 53,6 Mb
Release : 1996-08-09
Category : Science
ISBN : 0080537383

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Neural Networks in QSAR and Drug Design by James Devillers Pdf

Comprehensive and impeccably edited, Neural Networks in QSAR and Drug Design is the first book to present an all-inclusive coverage of the topic. The book provides a practice-oriented introduction to the different neural network paradigms, allowing the reader to easily understand and reproduce the results demonstrated. Numerous examples are detailed, demonstrating a variety of applications to QSAR and drug design. The contributors include some of the most distinguished names in the field, and the book provides an exhaustive bibliography, guiding readers to all the literature related to a particular type of application or neural network paradigm. The extensive index acts as a guide to the book, and makes retrieving information from chapters an easy task. A further research aid is a list of software with indications of availablility and price, as well as the editors scale rating the ease of use and interest/price ratio of each software package. The presentation of new, powerful tools for modeling molecular properties and the inclusion of many important neural network paradigms, coupled with extensive reference aids, makes Neural Networks in QSAR and Drug Design an essential reference source for those on the frontiers of this field. Presents the first coverage of neural networks in QSAR and Drug Design Allows easy understanding and reproduction of the results described within Includes an exhaustive bibliography with more than 200 references Provides a list of applicable software packages with availability and price

Predictive Toxicology

Christoph Helma
Predictive Toxicology Book PDF

Author : Christoph Helma
Publisher : CRC Press
Page : 522 pages
File Size : 42,7 Mb
Release : 2005-03-17
Category : Medical
ISBN : 9780849350351

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Predictive Toxicology by Christoph Helma Pdf

A comprehensive overview of techniques and systems currently utilized in predictive toxicology, this reference presents an in-depth survey of strategies, algorithms, and prediction methods to select, calculate, and represent the features and properties of chemical structures in biological systems. It provides sources of high-quality toxicity data, the most important commercial and noncommercial predictive toxicology programs, and advanced technologies in computational chemistry, biology, statistics, and data mining. Predictive Toxicology explores applications that go beyond classical structure-activity relationships and discusses programs such as OncoLogic, META, MC4PC, PASS, and lazar.

Quantitative Drug Design

Yvonne C. Martin
Quantitative Drug Design Book PDF

Author : Yvonne C. Martin
Publisher : CRC Press
Page : 0 pages
File Size : 45,9 Mb
Release : 2010-05-06
Category : Medical
ISBN : 1420070991

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Quantitative Drug Design by Yvonne C. Martin Pdf

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 more accessible to scientists. Taking these developments into account, Quantitative Drug Design: A Critical Introduction, Second Edition shows scientists how to apply QSAR techniques at a state-of-the-art level. New to the Second Edition A new chapter on methods that identify the 3D conformations to use for 3D QSAR New discussions on partial least squares, multidimensional scaling, clustering, support vector machines, kNN potency prediction, and recursive partitioning Expanded case studies that include the results of data that has been re-analyzed using newer methods A new case study on the discovery of novel dopaminergics with pharmacophore mapping and CoMFA A new case study on the application of CoMFA to series in which the 3D structure of the ligand-protein complex is known Based on the author’s four decades of experience in all areas of ligand-based computer-assisted drug design, this invaluable book describes how to transform ligand structure-activity relationships into models that predict the potency or activity/inactivity of new molecules. It will help you avoid traps when dealing with quantitative drug design.

Three Dimensional QSAR

Jean-Pierre Doucet
Three Dimensional QSAR Book PDF

Author : Jean-Pierre Doucet
Publisher : Unknown
Page : 533 pages
File Size : 53,9 Mb
Release : 2010
Category : Drugs
ISBN : 0429144970

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Three Dimensional QSAR by Jean-Pierre Doucet Pdf

Experiencing rapid growth over the last 15 years, quantitative structure-activity relationships (QSAR) continue to evolve quickly with an explosion of new tools and techniques. These techniques now play an increasing role in drug design and chemical risk assessment. New molecular descriptors based on three-dimensional structures incorporate a range of classical approaches, including regression and PLS analysis, as well as new nonlinear approaches, such as neural networks and support vector machines. Three-Dimensional QSAR addresses the scope and limitations of different modeling techniques using case studies from pharmacology, toxicology, and ecotoxicology to demonstrate the utility of each technique--Provided by publisher.

Chemometrics and Cheminformatics in Aquatic Toxicology

Kunal Roy
Chemometrics and Cheminformatics in Aquatic Toxicology Book PDF

Author : Kunal Roy
Publisher : John Wiley & Sons
Page : 596 pages
File Size : 51,9 Mb
Release : 2022-01-06
Category : Science
ISBN : 9781119681595

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Chemometrics and Cheminformatics in Aquatic Toxicology by Kunal Roy Pdf

CHEMOMETRICS AND CHEMINFORMATICS IN AQUATIC TOXICOLOGY Explore chemometric and cheminformatic techniques and tools in aquatic toxicology Chemometrics and Cheminformatics in Aquatic Toxicology delivers an exploration of the existing and emerging problems of contamination of the aquatic environment through various metal and organic pollutants, including industrial chemicals, pharmaceuticals, cosmetics, biocides, nanomaterials, pesticides, surfactants, dyes, and more. The book discusses different chemometric and cheminformatic tools for non-experts and their application to the analysis and modeling of toxicity data of chemicals to various aquatic organisms. You’ll learn about a variety of aquatic toxicity databases and chemometric software tools and webservers as well as practical examples of model development, including illustrations. You’ll also find case studies and literature reports to round out your understanding of the subject. Finally, you’ll learn about tools and protocols including machine learning, data mining, and QSAR and ligand-based chemical design methods. Readers will also benefit from the inclusion of: A thorough introduction to chemometric and cheminformatic tools and techniques, including machine learning and data mining An exploration of aquatic toxicity databases, chemometric software tools, and webservers Practical examples and case studies to highlight and illustrate the concepts contained within the book A concise treatment of chemometric and cheminformatic tools and their application to the analysis and modeling of toxicity data Perfect for researchers and students in chemistry and the environmental and pharmaceutical sciences, Chemometrics and Cheminformatics in Aquatic Toxicology will also earn a place in the libraries of professionals in the chemical industry and regulators whose work involves chemometrics.