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    Oct 2009
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    Poster
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In Silico Prediction of Biotransformation Pathways: Amines and Related Compounds that Generate Isocyanates and Nitrile 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 [1].  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 paper highlights the formalisation and implementation of biotransformations regarding amines and related compounds and also demonstrates the added value that knowledge of electrophilic intermediates brings to the prediction of metabolism. 

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

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