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Sites of metabolism detection software tools | Drug discovery data analysis

The cytochrome P450s (CYPs) are a family of heme-thiolate proteins that metabolize ∼90% of FDA-approved drugs (Nebert and Russell, 2002). Most CYPs are ‘regioselective’, strongly favouring the oxidation of certain sites of metabolism (SOMs) over others. Knowledge of the SOMs, the specific atom(s) of a molecule that are oxidized by specific CYP isozymes, is valuable information for early-stage lead design and optimization. Armed with this knowledge, medicinal chemists can make rational modifications to a candidate lead in order to change its CYP-mediated metabolism.

(Nebert and Russell, 2002) Clinical importance of the cytochromes P450. Lancet.

Source text:
(Zaretzki et al., 2013) RS-WebPredictor: a server for predicting CYP-mediated sites of metabolism on drug-like molecules. Bioinformatics.

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