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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.|
|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|
|Pages:||2081 - 2083|
|Type of Material:||Journal Article|
|Version:||Final published version. Article is made available in OAR by the publisher's permission or policy.|
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