DILI (Drug Induced Liver Injury)

Dataset Description

Drug-induced liver injury (DILI) is fatal liver disease caused by drugs and it has been the single most frequent cause of safety-related drug marketing withdrawals for the past 50 years (e.g. iproniazid, ticrynafen, benoxaprofen). This dataset is aggregated from U.S. FDA’s National Center for Toxicological Research.

Task Description

Binary classification. Given a drug SMILES string, predict whether it can cause liver injury (1) or not (0).

Usage Example

from tdc_ml.single_pred import Tox

data = Tox(name='DILI')

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

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

References

• [1] Xu, Youjun, et al. “Deep learning for drug-induced liver injury.” Journal of chemical information and modeling 55.10 (2015): 2085-2093.