J Chem Inf Model - Increasing the coverage of medicinal chemistry-relevant space in commercial fragments screening.

Tópicos

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{ intervent(3218) particip(2042) group(1664) }
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{ detect(2391) sensit(1101) algorithm(908) }

Resumo

Analyzing the chemical space coverage in commercial fragment screening collections revealed the overlap between bioactive medicinal chemistry substructures and rule-of-three compliant fragments is only ~25%. We recommend including these fragments in fragment screening libraries to maximize confidence in discovering hit matter within known bioactive chemical space, while incorporation of nonoverlapping substructures could offer novel hits in screening libraries. Using principal component analysis, polar and three-dimensional substructures display a higher-than-average enrichment of bioactive compounds, indicating increasing representation of these substructures may be beneficial in fragment screening.

Resumo Limpo

analyz chemic space coverag commerci fragment screen collect reveal overlap bioactiv medicin chemistri substructur ruleofthre compliant fragment recommend includ fragment fragment screen librari maxim confid discov hit matter within known bioactiv chemic space incorpor nonoverlap substructur offer novel hit screen librari use princip compon analysi polar threedimension substructur display higherthanaverag enrich bioactiv compound indic increas represent substructur may benefici fragment screen

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