Details

Background

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.

Description of readout

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

Data resource

Reference: 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