Pgp (P-glycoprotein) Inhibition, Broccatelli et al.

Dataset Description

P-glycoprotein (Pgp) is an ABC transporter protein involved in intestinal absorption, drug metabolism, and brain penetration, and its inhibition can seriously alter a drug's bioavailability and safety. In addition, inhibitors of Pgp can be used to overcome multidrug resistance.

Task Description

Binary classification. Given a drug SMILES string, predict the activity of Pgp inhibition.

Usage Example

from tdc_ml.single_pred import ADME

data = ADME(name='Pgp_Broccatelli')

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

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

References

• [1] Broccatelli et al., A Novel Approach for Predicting P-Glycoprotein (ABCB1) Inhibition Using Molecular Interaction Fields. Journal of Medicinal Chemistry, 2011 54 (6), 1740-1751