CYP P450 2C19 Inhibition, Veith et al.

Dataset Description

The CYP P450 genes are essential in the breakdown (metabolism) of various molecules and chemicals within cells. A drug that can inhibit these enzymes would mean poor metabolism to this drug and other drugs, which could lead to drug-drug interactions and adverse effects. Specifically, the CYP2C19 gene provides instructions for making an enzyme called the endoplasmic reticulum, which is involved in protein processing and transport.

Task Description

Binary Classification. Given a drug SMILES string, predict CYP2C19 inhibition.

Usage Example

from tdc_ml.single_pred import ADME

data = ADME(name='CYP2C19_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.