CYP3A4 Substrate, Carbon-Mangels et al.

Dataset Description

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.

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='CYP3A4_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.