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.
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 (Wiley).