MolBLOCKS: Decomposing small molecule sets and uncovering enriched fragments
Author(s): Ghersi, D; Singh, Mona
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Full metadata record
DC Field | Value | Language |
---|---|---|
dc.contributor.author | Ghersi, D | - |
dc.contributor.author | Singh, Mona | - |
dc.date.accessioned | 2018-07-20T15:08:16Z | - |
dc.date.available | 2018-07-20T15:08:16Z | - |
dc.date.issued | 2014-03-28 | en_US |
dc.identifier.citation | Ghersi, D, Singh, M. (2014). MolBLOCKS: Decomposing small molecule sets and uncovering enriched fragments. Bioinformatics, 30 (2081 - 2083. doi:10.1093/bioinformatics/btu173 | en_US |
dc.identifier.uri | http://arks.princeton.edu/ark:/88435/pr1k66b | - |
dc.description.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. | en_US |
dc.format.extent | 2081 - 2083 | en_US |
dc.language.iso | en_US | en_US |
dc.relation.ispartof | Bioinformatics | en_US |
dc.rights | Final published version. Article is made available in OAR by the publisher's permission or policy. | en_US |
dc.title | MolBLOCKS: Decomposing small molecule sets and uncovering enriched fragments | en_US |
dc.type | Journal Article | en_US |
dc.identifier.doi | doi:10.1093/bioinformatics/btu173 | - |
dc.date.eissued | 2014-07-15 | en_US |
pu.type.symplectic | http://www.symplectic.co.uk/publications/atom-terms/1.0/journal-article | en_US |
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molBLOCKS decomposing small molecule sets and uncovering enriched fragments.pdf | 155.33 kB | Adobe PDF | View/Download |
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