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
absorption activity algorithm analysis applications approach aromatic assay Biochem Biol biological biomarkers calculated carcinogenicity Chem Inf Comput CoMFA complex compounds computational toxicology correlation crystal structure cytochrome P450 data set database derived domain dose drug discovery drug metabolism effects Ekins endpoints environmental enzymes evaluation experimental expert systems exposure Figure function gene expression genotoxicity hepatotoxicity hERG homology models human hydrophobic identified Inf Comput Sci inhibition inhibitors interactions ligands liver mechanisms metabolites methods mixtures molecular descriptors molecules mutagenicity neural networks nuclear receptor organic parameters PBPK modeling Pharm pharmaceutical pharmacokinetic Pharmacol pharmacophore physicochemical potential prediction pregnane X receptor properties protein proteomics Q)SAR QSAR Environ Res QSAR models quantitative structure-activity relationships regulatory risk assessment SAR QSAR Environ screening selection silico solubility specific studies substrate support vector machines target test set tion tissue toxicity toxicogenomics toxicology training set validation values vitro xenobiotic