Computational Toxicology: Risk Assessment for Pharmaceutical and Environmental Chemicals

Computational Toxicology: Risk Assessment for Pharmaceutical and Environmental Chemicals

Editor(s): Sean Ekins

Published Online: 7 DEC 2006

Print ISBN: 9780470049624

Online ISBN: 9780470145890

DOI: 10.1002/9780470145890

About this Book

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.

Table of contents

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    2. You have free access to this content
    3. Chapter 3

      Physiologically Based Pharmacokinetic and Pharmacodynamic Modeling (pages 33–69)

      Brad Reisfeld, Arthur N. Mayeno, Michael A. Lyons and Raymond S. H. Yang

    4. Chapter 5

      Toxicogenomics and Systems Toxicology (pages 99–150)

      Michael D. Waters, Jennifer M. Fostel, Barbara A. Wetmore and B. Alex Merrick

    5. Chapter 6

      Toxicoinformatics: An Introduction (pages 151–181)

      William J. Welsh, Weida Tong and Panos G. Georgopoulos

    6. Chapter 13

      Applications of QSAR Methods to Ion Channels (pages 353–389)

      Alex M. Aronov, Konstantin V. Balakin, Alex Kiselyov, Shikha Varma-O'Brien and Sean Ekins

    7. Chapter 14

      Predictive Mutagenicity Computer Models (pages 391–401)

      Laura L. Custer, Constantine Kreatsoulas and Stephen K. Durham

    8. Chapter 16

      Homology Models Applied to Toxicology (pages 433–468)

      Stewart B. Kirton, Phillip J. Stansfeld, John S. Mitcheson and Michael J. Sutcliffe

    9. Chapter 19

      Strategies for Using Computational Toxicology Methods in Pharmaceutical R&D (pages 545–579)

      Lutz Müller, Alexander Breidenbach, Christoph Funk, Wolfgang Muster and Axel Pähler

    10. You have free access to this content
    11. You have free access to this content