In Silico Predictive Toxicology: Where are we at and Where are we Going?

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May 1, 2012

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  • John Dearden, Emeritus Professor of Medicinal Chemistry Liverpool John Moores University

    Abstract
    In silico predictions of the toxicity of chemicals have the advantages of speed and cost, but accuracy needs to be improved. This is due, at least in part, to a shortage of good toxicity data on which to base in silico models. Much commercial software, and some free software, is now available for the prediction of numerous toxicity endpoints, and the performance of some of this software will be discussed. Attention is now focussing on mechanistic and toxicokinetic approaches, and on newer statistical methods, that will aid in silico prediction of toxicity. A recent book from our laboratory, edited by Mark Cronin and Judith Madden (In Silico Toxicology: Principles and Applications, RSC Publishing, 2010), brings all of this together, and more. The presentation will look in depth at two important endpoints, namely the human health endpoint skin sensitisation, and environmental toxicity as indicated by toxicity to the aquatic ciliate Tetrahymena pyriformis.

    Drug DiscoveryInformatics

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