title: Systematic assessment of compound series with SAR transfer potential.
abstract: Compound series with different core structures that contain pairs of analogs with corresponding substitution patterns and similar activity represent structure-activity relationship (SAR) transfer events. On the basis of the matched molecular pair (MMP) formalism and linear regression analysis of compound potencies, a general approach is introduced for the identification of SAR transfer series (SAR-TS) and SAR-TS with regular potency progression (SAR-TS-RP). We have systematically extracted such series from public domain compound data and analyzed their size distribution and structural characteristics. More than 900 SAR-TS and 500 SAR-TS-RP with high-confidence potency annotations were identified in various compound activity classes. These series provide a substantial knowledge base for the analysis and prediction of SAR transfer and are made publicly available.
authors.affiliation: Department of Life Science Informatics, B-IT, LIMES Program Unit Chemical Biology and Medicinal Chemistry, Rheinische Friedrich-Wilhelms-Universität, Dahlmannstrasse 2, D-53113 Bonn, Germany.
authors.forename: Bijun
authors.initials: B
authors.lastname: Zhang
authors.forename: Anne Mai
authors.initials: AM
authors.lastname: Wassermann
authors.forename: Martin
authors.initials: M
authors.lastname: Vogt
authors.forename: Jürgen
authors.initials: J
authors.lastname: Bajorath
mesh_terms: D062313:Databases, Pharmaceutical; D055808:Drug Discovery / Q000379:methods*; D013329:Structure-Activity Relationship