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.
