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    Oct 2009
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In Silico Prediction of Biotransformation Pathways: Furans and Thiophenes that Generate Epoxides, Aldehydes and S-Oxides

pdf fileAli MA; Long A; Murray E;

There is increasing interest in metabolic bioactivation pathways that lead to the formation of intermediates that are associated with the expression of toxicological endpoints or the observation of idiosyncratic adverse drug reactions.  To be of value as a tool which informs the chemical basis for the prediction of such intermediates, an expert system for the in silico prediction of mammalian xenobiotic pathways should, at least, contain knowledge about all such bioactivation processes as are known in the literature.  This poster illustrates the development of four biotransformations that express bioactivation pathways of thiophenes and furans. 

Poster presented by Ash Ali at the 16th North American ISSX Meeting, Baltimore, USA; October 2009


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