MolBLOCKS: Decomposing small molecule sets and uncovering enriched fragments

Dario Ghersi, Mona Singh

Research output: Contribution to journalArticle

17 Scopus citations

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.

Original languageEnglish (US)
Pages (from-to)2081-2083
Number of pages3
JournalBioinformatics
Volume30
Issue number14
DOIs
StatePublished - Jul 15 2014

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ASJC Scopus subject areas

  • Statistics and Probability
  • Biochemistry
  • Molecular Biology
  • Computer Science Applications
  • Computational Theory and Mathematics
  • Computational Mathematics

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