Lipophilicity, AstraZeneca

Dataset Description

Lipophilicity measures the ability of a drug to dissolve in a lipid (e.g. fats, oils) environment. High lipophilicity often leads to high rate of metabolism, poor solubility, high turn-over, and low absorption. From MoleculeNet.

Task Description

Regression. Given a drug SMILES string, predict the activity of lipophilicity.

Usage Example

from tdc_ml.single_pred import ADME

data = ADME(name='Lipophilicity_AstraZeneca')

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

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

References

• [1] AstraZeneca. Experimental in vitro Dmpk and physicochemical data on a set of publicly disclosed compounds (2016)
• [2] Wu, Zhenqin, et al. “MoleculeNet: a benchmark for molecular machine learning.” Chemical science 9.2 (2018): 513-530.