Background

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

Description of readout

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

Data resource

Reference: [1] AqSolDB, a curated reference set of aqueous solubility and 2D descriptors for a diverse set of compounds