Background

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. 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.