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Sites of metabolism detection software tools | Drug discovery data analysis

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. 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.
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