CYP2C9 Substrate, Carbon-Mangels et al.

Dataset Description

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.

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='CYP2C9_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.