title: molBLOCKS: decomposing small molecule sets and uncovering enriched fragments.
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.
  
  
  METHODS
  molBLOCKS is available as GPL C++ source code at http://compbio.cs.princeton.edu/molblocks.
authors.affiliation: Lewis-Sigler Institute for Integrative Genomics and Department of Computer Science, Princeton University, Princeton, NJ 08544, USA.
authors.forename: Dario
authors.initials: D
authors.lastname: Ghersi
authors.affiliation: Lewis-Sigler Institute for Integrative Genomics and Department of Computer Science, Princeton University, Princeton, NJ 08544, USALewis-Sigler Institute for Integrative Genomics and Department of Computer Science, Princeton University, Princeton, NJ 08544, USA.
authors.forename: Mona
authors.initials: M
authors.lastname: Singh
mesh_terms: D000970:Antineoplastic Agents / Q000737:chemistry; D055808:Drug Discovery; D008024:Ligands; D011506:Proteins / Q000737:chemistry; D012984:Software
chemical_list: D000970:Antineoplastic Agents; D008024:Ligands; D011506:Proteins