Background

The CYP P450 genes are involved in the formation and breakdown (metabolism) of various molecules and chemicals within cells. Specifically, the CYP P450 2C9 plays a major role in the oxidation of both xenobiotic and endogenous compounds.

Description of readout

Task Description: Binary Classification. Given a drug SMILES string, predict CYP2C9 inhibition.

Data resource

References: [1] Comprehensive Characterization of Cytochrome P450 Isozyme Selectivity across Chemical Libraries