Additional file 11: Dataset S6. A list of 14,642 metabolite-gene-pathway sets (MGPs) predicted using Human1 for the PCAWG and TCGA samples that represent 18 cancer types.
Cytochromes P450 3A4, 2D6, and 2C9 metabolize a large fraction of drugs. Knowing where these enzymes will preferentially oxidize a molecule, the regioselectivity, allows medicinal chemists to plan how
In this study the performance of a selection of computational models for the prediction of metabolites and/or sites of metabolism was investigated. These included models incorporated in the MetaPrint2
