AZ(AstraZeneca)-sol

Dataset: Download it here.

Dataset description: 1,763 compounds and their experimental measurements of water solubility, deposited by AstraZeneca in ChEMBL.

Dataset preprocessing

• Extract the raw dataset from ChEMBL 34 using assay ID CHEMBL3301364;
• Convert the unit from nM to \(\log S = \log_{10} (\text{nM} \cdot 10^{-9})\).

Reference

1. M. Wenlock and N. Tomkinson, Experimental in vitro DMPK and physicochemical data on a set of publicly disclosed compounds.