Functional group and substructure searching as a tool in metabolomics
| Autor: | Keith F. Tipton, Masaaki Kotera, Andrew G. McDonald, Sinéad Boyce |
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| Rok vydání: | 2007 |
| Předmět: |
Databases
Factual lcsh:Medicine Computational biology Biology 010402 general chemistry 01 natural sciences 03 medical and health sciences Metabolomics Organic Chemicals Functional group (ecology) lcsh:Science 030304 developmental biology 0303 health sciences Internet Multidisciplinary Computational Biology/Systems Biology Molecular Structure lcsh:R Computational Biology Enzyme structure 0104 chemical sciences Metabolism Biochemistry Biochemistry/Bioinformatics Substructure lcsh:Q Research Article |
| Zdroj: | PLoS ONE PLoS ONE, Vol 3, Iss 2, p e1537 (2008) |
| ISSN: | 1932-6203 |
| Popis: | BACKGROUND: A direct link between the names and structures of compounds and the functional groups contained within them is important, not only because biochemists frequently rely on literature that uses a free-text format to describe functional groups, but also because metabolic models depend upon the connections between enzymes and substrates being known and appropriately stored in databases. METHODOLOGY: We have developed a database named "Biochemical Substructure Search Catalogue" (BiSSCat), which contains 489 functional groups, >200,000 compounds and >1,000,000 different computationally constructed substructures, to allow identification of chemical compounds of biological interest. CONCLUSIONS: This database and its associated web-based search program (http://bisscat.org/) can be used to find compounds containing selected combinations of substructures and functional groups. It can be used to determine possible additional substrates for known enzymes and for putative enzymes found in genome projects. Its applications to enzyme inhibitor design are also discussed. |
| Databáze: | OpenAIRE |
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