CYP2D6 Substrate, Carbon-Mangels et al.

Dataset Description

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.

Task Description

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

Usage Example

from tdc_ml.single_pred import ADME

data = ADME(name='CYP2D6_Substrate_CarbonMangels')

# Access the data
df = data.get_data()
print(df.head())

# Get train/val/test splits
split = data.get_split()
print(split)

References

• [1] Carbon‐Mangels, Miriam, and Michael C. Hutter. “Selecting relevant descriptors for classification by bayesian estimates: a comparison with decision trees and support vector machines approaches for disparate data sets.” Molecular informatics 30.10 (2011): 885-895.
• [2] Cheng, Feixiong, et al. “admetSAR: a comprehensive source and free tool for assessment of chemical ADMET properties.” (2012): 3099-3105.