Half Life, Obach et al.

Dataset Description

Half life of a drug is the duration for the concentration of the drug in the body to be reduced by half. It measures the duration of actions of a drug. This dataset is from [1] and we obtain the deposited version under CHEMBL assay 1614674.

Task Description

Regression. Given a drug SMILES string, predict the half life duration.

Usage Example

from tdc_ml.single_pred import ADME

data = ADME(name='Half_Life_Obach')

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

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

References

• [1] Obach, R. Scott, Franco Lombardo, and Nigel J. Waters. “Trend analysis of a database of intravenous pharmacokinetic parameters in humans for 670 drug compounds.” Drug Metabolism and Disposition 36.7 (2008): 1385-1405.