Probabilistic substructure mining from small-molecule screens

Sayan Ranu, Bradley T. Calhoun, Ambuj K. Singh, S. Joshua Swamidass

Research output: Contribution to journalArticle

13 Scopus citations

Abstract

Identifying the overrepresented substructures from a set of molecules with similar activity is a common task in chemical informatics. Existing substructure miners are deterministic, requiring the activity of all mined molecules to be known with high confidence. In contrast, we introduce pGraphSig, a probabilistic structure miner, which effectively mines structures from noisy data, where many molecules are labeled with their probability of being active. We benchmark pGraphSig on data from several small-molecule high throughput screens, finding that it can more effectively identify overrepresented structures than a deterministic structure miner.

Original languageEnglish
Pages (from-to)809-815
Number of pages7
JournalMolecular Informatics
Volume30
Issue number9
DOIs
StatePublished - Sep 1 2011

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