CYP P450 1A2 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, CYP1A2 localizes to the endoplasmic reticulum and its expression is induced by some polycyclic aromatic hydrocarbons (PAHs), some of which are found in cigarette smoke.

Task Description

Binary Classification. Given a drug SMILES string, predict CYP1A2 inhibition.

Usage Example

from tdc_ml.single_pred import ADME

data = ADME(name='CYP1A2_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.