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Computational methods are becoming essential in the drug discovery world. Structure-based methods (i.e. docking), ligand-based methods, and machine learning are common practice. In this review, we present the major methods and their application to the prediction of cytochrome P450 (CYP)-mediated drug metabolism. More specifically, this mini-review is focused on the different methods used in predicting sites of metabolism (SoMs), and presents the advantages and disadvantages of various SoM prediction tools that are currently in use in both academia and industry.

Computational methods for prediction of drug properties - application to Cytochrome P450 metabolism prediction