R-group analysis is a useful retrospective tool for evaluating structure activity relationships (SAR) and identifying R-group combinations that enhance, or are detrimental to, biological activity. But how can this be taken to the next level and used to predict which compounds or libraries to synthesize and assay? We will present a method that combines R-group and library enumeration, property calculations and R-group analysis to produce a simple workflow with highly visual output that aids compound target selection.<br/>

Highly visual workflow for designing, selecting and enumerating new compounds for assay

249th National Meeting (2015)

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