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Updated: May 22, 2026

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Published on: March 28, 2017
Predicting drug metabolism by cytochrome P450 2C9: comparison with the 2D6 and 3A4 isoforms
1Department of Drug Design and Pharmacology, University of Copenhagen, Universitetsparken 2, Denmark. pry@farma.ku.dk
Abstract:
By the use of knowledge gained through modeling of drug metabolism mediated by the cytochrome P450 2D6 and 3A4 isoforms, we constructed a 2D-based model for site-of-metabolism prediction for the cytochrome P450 2C9 isoform. The similarities and differences between the models for the 2C9 and 2D6 isoforms are discussed through structural knowledge from the X-ray crystal structures and trends in experimental data. The final model was validated on an independent test set, resulting in an area under the curve value of 0.92, and a site of metabolism was found among the top two ranked atoms for 77% of the compounds.
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