Background

CYP P450 2C9 plays a major role in the oxidation of both xenobiotic and endogenous compounds. Substrates are drugs that are metabolized by the enzyme. TDC used a dataset from [1], which merged information on substrates and nonsubstrates from six publications.

Description of readout

Task Description: Binary Classification. Given a drug SMILES string, predict if it is a substrate to the enzyme.

Data resource

References: [1] Selecting relevant descriptors for classification by bayesian estimates: a comparison with decision trees and support vector machines approaches for disparate data sets.

[2] admetSAR: a comprehensive source and free tool for assessment of chemical ADMET properties.