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Computational Toxicology: Risk Assessment for Pharmaceutical and Environmental Chemicals
John Wiley and Sons Ltd, Aug 2007, Pages: 814
Currently, many companies and organizations have or 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. For example, 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.
This book discusses the validation of such models for regulatory purposes, the validation criteria, and other requirements for regulatory acceptance. The book begins with an introduction to toxicology, risk assessment, and relevant technologies like high throughput and chemical screening and systems biology. Then the book covers the most advanced currently available molecular-modeling software and its role in testing strategies for different types of toxicity. Chapters include in-depth looks at QSAR models, physicochemical drug properties, structure-based drug targeting, chemical mixture assessments, and environmental modeling.
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.
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. 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
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