General Information
| Description | Decomposing small molecule sets and uncovering enriched fragments |
| Homepage | http://compbio.cs.princeton.edu/molblocks |
Publications
molBLOCKS: decomposing small molecule sets and uncovering enriched fragments
Summary:
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 .
Contact:
mona@cs.princeton.edu
Supplementary information:
Supplementary data are available at Bioinformatics online.
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