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molBLOCKS: Decomposing small molecule sets and uncovering enriched fragments
Bioinformatics
  • Dario Ghersi, University of Nebraska at Omaha
  • Mona Singh, Princeton University
Document Type
Article
Publication Date
3-28-2014
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.
Comments

The Author 2014. Published by Oxford University Press. This is an Open Access article distributed under the terms of the Creative Commons Attribution License (http://creativecommons.org/licenses/by/3.0/), which permits unrestricted reuse, distribution, and reproduction in any medium, provided the original work is properly cited.

Citation Information
Dario Ghersi and Mona Singh. "molBLOCKS: Decomposing small molecule sets and uncovering enriched fragments" Bioinformatics Vol. 30 Iss. 14 (2014)
Available at: http://works.bepress.com/dario-ghersi/9/