CYP P450 2D6 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, CYP2D6 is primarily expressed in the liver. It is also highly expressed in areas of the central nervous system, including the substantia nigra.

Task Description

Binary Classification. Given a drug SMILES string, predict CYP2D6 inhibition.

Usage Example

from tdc_ml.single_pred import ADME

data = ADME(name='CYP2D6_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.