A consistent dataset of kinetic solubilities for early-phase drug discovery.
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 <2 microg mL(-1) to >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.
Kramer
Christian
C
Computer-Chemistry Center & Interdisciplinary Center for Molecular, Materials, Friedrich-Alexander University of Erlangen-Nürnberg, Nägelsbachstrasse 25, 91052 Erlangen, Germany.
Heinisch
Tilmann
T
Fligge
Thilo
T
Beck
Bernd
B
Clark
Timothy
T
D000465:Algorithms; D055808:Drug Discovery; D009391:Nephelometry and Turbidimetry; D009930:Organic Chemicals / Q000737:chemistry / Q000145:classification; D012995:Solubility
D009930:Organic Chemicals