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In Silico Methods for Predicting Ligand Binding Determinants of Cytochromes P450

[ Vol. 4 , Issue. 16 ]


Marcel J. de Groot, Stewart B. Kirton and Michael J. Sutcliffe   Pages 1803 - 1824 ( 22 )


A large number of computational methodologies have been used to predict, and thus help explain, the metabolism catalysed by the enzymes of the cytochrome P450 superfamily (P450s). A summary of the methodologies and resulting models is presented. This shows that investigations so far have focused on just a few of the many P450s, mainly those that are involved in drug metabolism. The models have evolved from simple comparisons of known substrates to more elaborate models requiring considerable computer power. These help to explain and, more importantly, predict the involvement of P450s in the metabolism of specific compounds.


cytochrome p450, pharmacophore models, comparative models, homology models, drug metabolism


Department of Medicinal Informatics, Structure&Design, Pfizer Global Research&Development, Sandwich Laboratories, Kent CT13 9NJ, United Kingdom.

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