title: High quality, small molecule-activity datasets for kinase research.
abstract: Kinases regulate cell growth, movement, and death. Deregulated kinase activity is a frequent cause of disease. The therapeutic potential of kinase inhibitors has led to large amounts of published structure activity relationship (SAR) data. Bioactivity databases such as the Kinase Knowledgebase (KKB), WOMBAT, GOSTAR, and ChEMBL provide researchers with quantitative data characterizing the activity of compounds across many biological assays. The KKB, for example, contains over 1.8M kinase structure-activity data points reported in peer-reviewed journals and patents. In the spirit of fostering methods development and validation worldwide, we have extracted and have made available from the KKB 258K structure activity data points and 76K associated unique chemical structures across eight kinase targets. These data are freely available for download within this data note.
authors.affiliation: Eidogen-Sertanty, Inc., Oceanside, CA, 92056, USA.
authors.forename: Rajan
authors.initials: R
authors.lastname: Sharma
authors.affiliation: Department of Pharmacology, Miller School of Medicine and Center for Computational Science, University of Miami, Miami, FL, 33136, USA.
authors.forename: Stephan C
authors.initials: SC
authors.lastname: Schürer
authors.affiliation: Eidogen-Sertanty, Inc., Oceanside, CA, 92056, USA.
authors.forename: Steven M
authors.initials: SM
authors.lastname: Muskal
keywords: Kinase, SAR, Bioactivity Database, Dataset, Drug Discovery, Bioactive Molecules, Kinase Knowledgebase, KKB