Background

CYP2D6 is primarily expressed in the liver. It is also highly expressed in areas of the central nervous system, including the substantia nigra. 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.