Title : Prediction of sites of metabolism in a substrate molecule, instanced by carbamazepine oxidation by CYP3A4.

Pub. Date : 2012 Jan 15

PMID : 22197672






1 Functional Relationships(s)
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1 The experimentally known epoxidized sites of CBZ by CYP3A4 were successfully predicted as the most accessible sites to the heme iron that was judged from a numerical analysis of calculated DeltaG(binding) and the frequency of appearance. Heme cytochrome P450 family 3 subfamily A member 4 Homo sapiens