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MolBLOCKS: Decomposing small molecule sets and uncovering enriched fragments

Author(s): Ghersi, D; Singh, Mona

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Abstract: The chemical structures of biomolecules, whether naturally occurring or synthetic, are composed of functionally important building blocks. Given a set of small molecules - for example, those known to bind a particular protein - computationally decomposing them into chemically meaningful fragments can help elucidate their functional properties, and may be useful for designing novel compounds with similar properties. Here we introduce molBLOCKS, a suite of programs for breaking down sets of small molecules into fragments according to a predefined set of chemical rules, clustering the resulting fragments, and uncovering statistically enriched fragments. Among other applications, our software should be a great aid in large-scale chemical analysis of ligands binding specific targets of interest.
Publication Date: 28-Mar-2014
Electronic Publication Date: 15-Jul-2014
Citation: Ghersi, D, Singh, M. (2014). MolBLOCKS: Decomposing small molecule sets and uncovering enriched fragments. Bioinformatics, 30 (2081 - 2083. doi:10.1093/bioinformatics/btu173
DOI: doi:10.1093/bioinformatics/btu173
Pages: 2081 - 2083
Type of Material: Journal Article
Journal/Proceeding Title: Bioinformatics
Version: Final published version. Article is made available in OAR by the publisher's permission or policy.

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