molBLOCKS: decomposing small molecule sets and uncovering enriched fragments. Author Dario Ghersi, Mona Singh Publication Year 2014 Type Journal Article Abstract UNLABELLED: 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.AVAILABILITY AND IMPLEMENTATION: molBLOCKS is available as GPL C++ source code at http://compbio.cs.princeton.edu/molblocks. Keywords Ligands, Proteins, Drug Discovery, Antineoplastic Agents, Software Journal Bioinformatics Volume 30 Issue 14 Pages 2081-3 Date Published 2014 Jul 15 ISSN Number 1367-4811 DOI 10.1093/bioinformatics/btu173 Alternate Journal Bioinformatics PMCID PMC4080744 PMID 24681908 PubMedPubMed CentralGoogle ScholarBibTeXEndNote X3 XML