Computational Toxicology: Risk Assessment for Pharmaceutical and Environmental ChemicalsSean 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: * 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. |
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Computational Toxicology: Risk Assessment for Pharmaceutical and ... Sean Ekins No preview available - 2007 |
Computational Toxicology: Risk Assessment for Pharmaceutical and ... Sean Ekins No preview available - 2007 |
Common terms and phrases
acid activity addition analysis application approach associated binding biological calculated cell cell culture changes channel Chem chemical combined compared complex components compounds computational correlation cytochrome P450 data set database derived described descriptors determined domain dose drug effects Environ environmental enzymes estimate et al evaluation example experimental expert exposure expression factors Figure function gene Health hERG homology human identified important increase inhibitors interactions involved ligands limited liver measure mechanisms metabolism metabolites methods mixtures molecular molecules multiple mutagenicity organic P-glycoprotein parameters Pharmacol pharmacophore potential prediction properties protein proteomics QSAR models quantitative recently receptor reference reported represent response risk assessment screening selection silico similar specific structure structure-activity relationships studies substrate tion tissue toxicity Toxicol toxicology validation values vitro