molBLOCKS: decomposing small molecule sets and uncovering enriched fragments.

TitlemolBLOCKS: decomposing small molecule sets and uncovering enriched fragments.
Publication TypeJournal Article
Year of Publication2014
AuthorsGhersi, D, Singh, M
Date Published2014 Jul 15
KeywordsAntineoplastic Agents, Drug Discovery, Ligands, Proteins, Software

<p><b>UNLABELLED: </b>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.</p><p><b>AVAILABILITY AND IMPLEMENTATION: </b>molBLOCKS is available as GPL C++ source code at</p>

Alternate JournalBioinformatics
PubMed ID24681908
PubMed Central IDPMC4080744
Grant ListR01 GM076275 / GM / NIGMS NIH HHS / United States