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