Solubility, AqSolDB

Dataset Description

Aqueous solubility measures a drug's ability to dissolve in water. Poor water solubility could lead to slow drug absorptions, inadequate bioavailability and even induce toxicity. More than 40% of new chemical entities are not soluble.

Task Description

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

Usage Example

from tdc_ml.single_pred import ADME

data = ADME(name='Solubility_AqSolDB')

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

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

References

• [1] Sorkun, M.C., Khetan, A. & Er, S. AqSolDB, a curated reference set of aqueous solubility and 2D descriptors for a diverse set of compounds. Sci Data 6, 143 (2019).