Biogen-sol

Dataset: Download it here.

Dataset description: 2,173 compounds with measured solubility in \(\log S\), released by Biogen.

Dataset preprocessing

• Download the original dataset from here, which contains 2,173 compounds with available solubility values in \(\log \mu \text{g}/\text{mL}\);
• Use RDKit to transform the SMILES to their canonical forms (most SMILES are already canonical.);
• Convert the unit from \(\log \mu \text{g}/\text{mL}\) to \(\log S = \log_{10} \left( \frac{10^x}{\text{mw}} \cdot 1000 \cdot 10^{-6} \right)\), where mw is the molecular weight calculated using RDKit.

Reference

1. C. Fang, Y. Wang, R. Grater, S. Kapadnis, C. Black, P. Trapa, and S. Sciabola, Prospective validation of machine learning algorithms for absorption, distribution, metabolism, and excretion prediction: An industrial perspective, Journal of Chemical Information and Modeling 63, 3263 (2023).