MolBLOCKS: Decomposing small molecule sets and uncovering enriched fragments
Author(s): Ghersi, D; Singh, Mona
DownloadTo refer to this page use:
http://arks.princeton.edu/ark:/88435/pr1k66b
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. |
Publication Date: | 28-Mar-2014 |
Electronic Publication Date: | 15-Jul-2014 |
Citation: | Ghersi, D, Singh, M. (2014). MolBLOCKS: Decomposing small molecule sets and uncovering enriched fragments. Bioinformatics, 30 (2081 - 2083. doi:10.1093/bioinformatics/btu173 |
DOI: | doi:10.1093/bioinformatics/btu173 |
Pages: | 2081 - 2083 |
Type of Material: | Journal Article |
Journal/Proceeding Title: | Bioinformatics |
Version: | Final published version. Article is made available in OAR by the publisher's permission or policy. |
Items in OAR@Princeton are protected by copyright, with all rights reserved, unless otherwise indicated.