Background

The human colon epithelial cancer cell line, Caco-2, is used as an in vitro model to simulate the human intestinal tissue. The experimental result on the rate of drug passing through the Caco-2 cells can approximate the rate at which the drug permeates through the human intestinal tissue.

Description of readout

Task Description: Regression. Given a drug SMILES string, predict the Caco-2 cell effective permeability.

Data resource

Reference: Wang, NN et al, ADME Properties Evaluation in Drug Discovery: Prediction of Caco-2 Cell Permeability Using a Combination of NSGA-II and Boosting, Journal of Chemical Information and Modeling 2016 56 (4), 763-773