Caco-2 (Cell Effective Permeability), Wang et al.

Dataset Description

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.

Task Description

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

Usage Example

from tdc_ml.single_pred import ADME

data = ADME(name='Caco2_Wang')

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

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

References

• [1] 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