Background

The CYP P450 genes are involved in the formation and breakdown (metabolism) of various molecules and chemicals within cells. Specifically, CYP2D6 is primarily expressed in the liver. It is also highly expressed in areas of the central nervous system, including the substantia nigra.

Description of readout

Task Description: Binary Classification. Given a drug SMILES string, predict CYP2D6 inhibition.

Data resource

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