title: Assessing the confidence level of public domain compound activity data and the impact of alternative potency measurements on SAR analysis.
abstract: Publicly available compound activity data have been analyzed to distinguish between compounds for which single or multiple potency measurements were available and gain insight into data confidence levels. Different potency measurements with defined end points and alternative ways to represent multiple potency values for active compounds have been evaluated in the context of SAR analysis. Approximately 78% of all compounds with multiple potency measurements were found to represent high-confidence data, which corresponded to ∼10% of all activity data. The use of different types of potency measurements and alternative representations of multiple potency values changed the SAR information content of compound data sets and resulted in different activity cliff distributions. Thus, the types of activity measurements that were available and how they were used substantially impacted SAR analysis. Compounds with multiple K(i) measurements provided the most reliable basis for SAR exploration.
authors: Department of Life Science Informatics, B-IT, LIMES Program Unit Chemical Biology and Medicinal Chemistry, Rheinische Friedrich-Wilhelms-Universität, Dahlmannstr. 2, D-53113 Bonn, Germany.
authors: Dagmar
authors: D
authors: Stumpfe
authors: Jürgen
authors: J
authors: Bajorath
mesh_terms: D002626:Chemistry, Pharmaceutical; D016208:Databases, Factual; D004364:Pharmaceutical Preparations / Q000737:chemistry; D010600:Pharmacology; D017150:Public Sector; D054852:Small Molecule Libraries / Q000737:chemistry / Q000494:pharmacology; D013329:Structure-Activity Relationship
chemical_list: D004364:Pharmaceutical Preparations; D054852:Small Molecule Libraries