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Functional Group and Substructure Searching as a Tool in Metabolomics
| Citations: | 4 - 1 self |
BibTeX
@MISC{Kotera_functionalgroup,
author = {Masaaki Kotera and Andrew G. Mcdonald and Sinéad Boyce and Keith F. Tipton},
title = {Functional Group and Substructure Searching as a Tool in Metabolomics},
year = {}
}
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Abstract
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
