CYP P450 3A4 Inhibition, Veith et al.

Dataset Description

The CYP P450 genes are involved in the formation and breakdown (metabolism) of various molecules and chemicals within cells. Specifically, 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.

Task Description

Binary Classification. Given a drug SMILES string, predict CYP3A4 inhibition.

Usage Example

from tdc_ml.single_pred import ADME

data = ADME(name='CYP3A4_Veith')

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

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

References

• [1] Veith, Henrike et al. “Comprehensive characterization of cytochrome P450 isozyme selectivity across chemical libraries.” Nature biotechnology vol. 27,11 (2009): 1050-5.