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

Author: Kunal Roy
Publisher: Academic Press
ISBN: 0128016337
Format: PDF, ePub, Mobi
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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

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

Author: Roy, Kunal
Publisher: IGI Global
ISBN: 1466681373
Format: PDF
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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.

Advances in QSAR modeling

Author: Kunal Roy
Publisher: Springer
ISBN: 3319568507
Format: PDF, ePub
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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.

Computational Toxicology

Author: Bruce A. Fowler
Publisher: Academic Press
ISBN: 012396508X
Format: PDF, Docs
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Computational Toxicology: Methods and Applications for Risk Assessment is an essential reference on the translation of computational toxicology data into information that can be used for more informed risk assessment decision-making. This book is authored by leading international investigators who have real-world experience in relating computational toxicology methods to risk assessment. Key topics of interest include QSAR modeling, chemical mixtures, applications to metabolomic and metabonomic data sets, toxicogenomic analyses, applications to REACH informational strategies and much more. The examples provided in this book are based on cutting-edge technologies and set out to stimulate the further development of this promising field to offer rapid, better and more cost-effective answers to major public health concerns. Authored by leading international researchers engaged in cutting-edge applications of computational methods for translating complex toxicological data sets into useful risk assessment information Incorporates real-world examples of how computational toxicological methods have been applied to advance the science of risk assessment Provides the framework necessary for new technologies and fosters common vocabularies and principles upon which the effects of new chemical entities should be compared

Methods and Algorithms for Molecular Docking Based Drug Design and Discovery

Author: Dastmalchi, Siavoush
Publisher: IGI Global
ISBN: 1522501169
Format: PDF, Mobi
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The role of technology in the medical field has resulted in significant developments within the pharmaceutical industry. Computational approaches have emerged as a crucial method in further advancing drug design and development. Methods and Algorithms for Molecular Docking-Based Drug Design and Discovery presents emerging research on the application of computer-assisted design methods for drugs, emphasizing the benefits and improvements that molecular docking has caused within the pharmaceutical industry. Focusing on validation methods, search algorithms, and scoring functions, this book is a pivotal resource for professionals, researchers, students, and practitioners in the field of theoretical and computational chemistry.

Exploring QSAR Fundamentals and applications in chemistry and biology

Author: Corwin Hansch
Publisher: An American Chemical Society Publication
ISBN:
Format: PDF, Docs
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This two-volume set investigates the interaction of organic compounds with various forms of life, including macromolecules, enzymes, and organelles. It provides an introduction to the Hammett equation and its applications, as well as a discussion of the design of bioactive compounds. Volume 2 includes extensive tables of approximately 17,000 partition coefficients from octanol-water and a comprehensive listing of electronic and steric parameters in the design and study of bioactive organic compounds.

In Silico Toxicology

Author: Mark T. D. Cronin
Publisher: Royal Society of Chemistry
ISBN: 1849730040
Format: PDF, Docs
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In silico methods to predict toxicity are becoming increasingly important, particularly in light of European legislation such as Reach and the Cosmetics Regulation. They are also being used extensively worldwide e.g. in the USA, Canada, Japan and Australia. The objective of In Silico Toxicology: Principles and Applications is to enable the reader to develop new, and use existing, in silico methods to predict the toxicity and fate of chemicals. It develops the theme in a logical sequence leading the use through the retrieval, and assessment of quality, of toxicological data and information; the calculation of descriptors and properties; the basis of statistical techniques for quantitative structure-activity relationships (QSARS); the interpretation and validation of models for regulatory use; the mechanistic basis to modelling; as well as chemical grouping approaches and application of the models for risk assessment. The book also addresses other aspects of in silico toxicology including how to predict both external and internal exposure and the role of in silico approaches in integrated testing strategies. The contributions from recognised leaders in each of these areas include evidence of the use and applicability of approaches using real world case studies concerning both environmental and human health effects. The book is relevant to toxicologists and modellers using in silico toxicological approaches to perform risk assessment for regulatory purposes and product development. Series Editors: D Anderson, University of Bradford, Uk MD Waters, ILS, N Carolina, USA TC Marrs, Edentox Associates, Kent, UK The field of toxicological research is continually expanding and diversifying driven by the need to understand the human and ecological risks of exposure to chemicals and other toxicants. This series is devoted to coverage of modern toxicology and assessment of risk and is responding to the resurgence in interest in the of scientific investigation.

Drug Safety Evaluation

Author: Shayne Cox Gad
Publisher: John Wiley & Sons
ISBN: 1119097398
Format: PDF, Kindle
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"Provides practical guidance to solve scientific and regulatory issues in preclinical safety assessment, early clinical drug development, and post-approval impurity issues"--Provided by publisher.

Computational Toxicology

Author: Sean Ekins
Publisher: John Wiley & Sons
ISBN: 1119282586
Format: PDF, Docs
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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

Recent Advances in QSAR Studies

Author: Tomasz Puzyn
Publisher: Springer Science & Business Media
ISBN: 9781402097836
Format: PDF, ePub, Docs
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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.