Computational Toxicology: Risk Assessment for Pharmaceutical and Environmental Chemicals

Front Cover
Sean Ekins
John Wiley & Sons, 2007 M06 30 - 800 pages
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:
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An introduction to toxicology methods and an explanation of computational methods
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In-depth reviews of QSAR methods applied to enzymes, transporters, nuclear receptors, and ion channels
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Sections on applying computers to toxicology assessment in the pharmaceutical industry and in the environmental arena
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Chapters written by leading international experts
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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.

From inside the book

Contents

PART II COMPUTATIONAL METHODS
151
PART III APPLYING COMPUTERS TO TOXICOLOGY ASSESSMENT PHARMACEUTICAL
239
PART IV APPLYING COMPUTERS TO TOXICOLOGY ASSESSMENT ENVIRONMENTAL
599
PART V NEW TECHNOLOGIES FOR TOXICOLOGY FUTURE AND REGULATORY PERSPECTIVES
693
INDEX
777
Copyright

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About the author (2007)

Sean Ekins, MSc, PhD, DSc, is Senior Vice President of Computational Biology, Arnold Consultancy and Technologies, and an Adjunct Associate Professor in the Department of Pharmaceutical Sciences, University of Maryland School of Pharmacy. Dr. Ekins has authored more than eighty peer-reviewed papers and book chapters as well as several patents. He serves on scientific advisory boards and editorial boards for six journals and consults for biotechnology companies on ADMET, systems biology, and in vitro approaches. He previously edited Computer Applications in Pharmaceutical Research and Development (Wiley).

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