Format

Send to

Choose Destination
Bioinformatics. 2014 Jul 15;30(14):2081-3. doi: 10.1093/bioinformatics/btu173. Epub 2014 Mar 28.

molBLOCKS: decomposing small molecule sets and uncovering enriched fragments.

Author information

1
Lewis-Sigler Institute for Integrative Genomics and Department of Computer Science, Princeton University, Princeton, NJ 08544, USA.
2
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.

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.

AVAILABILITY AND IMPLEMENTATION:

molBLOCKS is available as GPL C++ source code at http://compbio.cs.princeton.edu/molblocks.

PMID:
24681908
PMCID:
PMC4080744
DOI:
10.1093/bioinformatics/btu173
[Indexed for MEDLINE]
Free PMC Article

Supplemental Content

Full text links

Icon for Silverchair Information Systems Icon for PubMed Central
Loading ...
Support Center