|Title||molBLOCKS: decomposing small molecule sets and uncovering enriched fragments.|
|Publication Type||Journal Article|
|Year of Publication||2014|
|Authors||Ghersi, D, Singh, M|
|Date Published||2014 Jul 15|
|Keywords||Antineoplastic Agents, Drug Discovery, Ligands, Proteins, Software|
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.