A Consistent Dataset of Kinetic Solubilities for Early‐Phase Drug Discovery
Christian Krämer, Tilman Heinisch, Thilo A. Fligge, Bernd Beck, Timothy Clark · ChemMedChem · 2009
Herein, we describe a new dataset of kinetic aqueous solubilities determined by nephelometry for 711 druglike compounds. The solubilities are reported in twelve classes ranging from 250 microg mL(-1). The measurements were designed to provide the appropriate data for applications in the early phases of drug discovery. Three class classification models (insoluble, moderately soluble, soluble) were built using the random forest algorithm and their performance for this dataset was analyzed.