Understanding structure�activity relationships (SARs) of small molecules is important for the development of probes and novel therapeutic agents in chemical biology and drug discovery. We developed computational methods to automatically mine and visualize SARs for small-molecule screening and profiling data. We applied these methods to data from novel gene-expression and imaging assays collected for more than 22,000 small molecules. The collection contains novel compounds originating from diversity-oriented synthesis (DOS) as well as known bioactive molecules. The DOS compound collection covers a diverse chemical space while including structural analogs and stereoisomers. We automated the discovery of rules that connect chemical features of these compounds to their biological profiles, allowing us to prioritize groups of compounds for further study.

Automated structure–activity relationship mining: Connecting chemical structure to biological profiles

245th National Meeting (2013)

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