Acute Toxicity LD50

Dataset Description

Acute toxicity LD50 measures the most conservative dose that can lead to lethal adverse effects. The higher the dose, the more lethal of a drug. This dataset is kindly provided by the authors of [1].

Task Description

Regression. Given a drug SMILES string, predict its acute toxicity.

Usage Example

from tdc_ml.single_pred import Tox

data = Tox(name='LD50_Zhu')

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

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

References

• [1] Zhu, Hao, et al. “Quantitative structure− activity relationship modeling of rat acute toxicity by oral exposure.” Chemical research in toxicology 22.12 (2009): 1913-1921.