J Chem Inf Model - Systematic assessment of compound series with SAR transfer potential.

Tópicos

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Resumo

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.

Resumo Limpo

compound seri differ core structur contain pair analog correspond substitut pattern similar activ repres structureact relationship sar transfer event basi match molecular pair mmp formal linear regress analysi compound potenc general approach introduc identif sar transfer seri sart sart regular potenc progress sartsrp systemat extract seri public domain compound data analyz size distribut structur characterist sart sartsrp highconfid potenc annot identifi various compound activ class seri provid substanti knowledg base analysi predict sar transfer made public avail

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