ClinTox

Dataset Description

The ClinTox dataset includes drugs that have failed clinical trials for toxicity reasons and also drugs that are associated with successful trials.

Task Description

Binary classification. Given a drug SMILES string, predict the clinical toxicity.

Usage Example

from tdc_ml.single_pred import Tox

data = Tox(name='ClinTox')

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

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

References

• [1] Gayvert, Kaitlyn M., Neel S. Madhukar, and Olivier Elemento. “A data-driven approach to predicting successes and failures of clinical trials.” Cell chemical biology 23.10 (2016): 1294-1301.