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Abstract:
Research and Markets (www.researchandmarkets.com/research/321cfe/computational_toxi) has announced the addition of John Wiley and Sons Ltd's new book "Computational Toxicology: Risk Assessment for Pharmaceutical and Environmental Chemicals" to their offering.

Research and Markets: Computational Toxicology: Discover Risk Assessments for Pharmaceutical and Environmental Chemicals and the Latest Molecular Modeling Approaches

Dublin, Ireland | Posted on August 30th, 2011

Currently, many companies and organizations are evaluating new predictive tools to improve human hazard assessment, (e.g. drug toxicity, P450 metabolism) for applications in both pharmaceutical development and environmental analysis. The interaction of molecules can be predicted through computer-based tools using X-ray crystal structures, homology, receptor, pharmacophore, and QSAR models of human enzymes as well as transporters, nuclear receptors, and ion channels. In silico modeling for toxicology may therefore provide effective pre-screening for chemicals in pharmaceutical discovery and the environment.

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.

Key Topics Covered Include the Following:

In Vitro Toxicology: Bringing The In Silico and In Vivo World Closer (Jinghai J. Xu).
Physiologically-Based Pharmacokinetic/Pharmacodynamic Modeling (Brad Reisfeld, Arthur N. Mayeno, Michael A. Lyons and Raymond S. H. Yang).
Toxicoinformatics: An Introduction (William J. Welsh, Weida Tong and Panos G. Georgopoulos).
Computational Approaches for Assessment of Toxicity - A Historical Perspective and Current Status (Vijay K Gombar, Brian E Mattioni, Craig Zwickl and Thom Deahl).
Current QSAR Techniques for Toxicology (Yu Zong Chen, Chun Wei Yap and Hu Li).
The Prediction of Physicochemical Properties (Igor V Tetko).
Applications of QSAR to Enzymes Involved In Toxicology (Sean Ekins).
QSAR-Studies on Drug Transporters Involved In Toxicology (Gerhard F. Ecker and Peter Chiba).
The Toxicity and Risk of Chemical Mixtures (John C. Lipscomb, Jason C. Lambert and Moiz Mumtaz).
Environmental and Ecological Toxicology - Computational Risk Assessment (Emilio Benfenati, Giovanna Azimonti, Domenica Auteri and Marco Lodi).
Application of QSARs In Aquatic Toxicology (James Devillers).
Novel Cell Culture Systems - Micro And Nanotechnology For Toxicology (Mike Shuler and Hui Xu).
Computational Tools for Regulatory Needs (Arianna Bassan and Andrew P. Wo).

About the Author:

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.