Background

The CYP P450 genes are involved in the formation and breakdown (metabolism) of various molecules and chemicals within cells. Specifically, CYP3A4 is an important enzyme in the body, mainly found in the liver and in the intestine. It oxidizes small foreign organic molecules (xenobiotics), such as toxins or drugs, so that they can be removed from the body.

Description of readout

Task Description: Binary Classification. Given a drug SMILES string, predict CYP3A4 inhibition.

Data resource

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