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- Title
A molecular structure matching approach to efficient identification of endogenous mammalian biochemical structures.
- Authors
Hamdalla, Mai A.; Ammar, Reda A.; Rajasekaran, Sanguthevar
- Abstract
Metabolomics is the study of small molecules, called metabolites, of a cell, tissue or organism. It is of particular interest as endogenous metabolites represent the phenotype resulting from gene expression. A major challenge in metabolomics research is the structural identification of unknown biochemical compounds in complex biofluids. In this paper we present an efficient cheminformatics tool, BioSMXpress that uses known endogenous mammalian biochemicals and graph matching methods to identify endogenous mammalian biochemical structures in chemical structure space. The results of a comprehensive set of empirical experiments suggest that BioSMXpress identifies endogenous mammalian biochemical structures with high accuracy. BioSMXpress is 8 times faster than our previous work BioSM without compromising the accuracy of the predictions made. BioSMXpress is freely available at http://engr.uconn.edu/~rajasek/BioSMXpress.zip .
- Subjects
BIOMARKERS; MOLECULAR structure; BIOINDICATORS; MAMMAL growth; CHEMICAL structure
- Publication
BMC Bioinformatics, 2015, Vol 16, p1
- ISSN
1471-2105
- Publication type
Article
- DOI
10.1186/1471-2105-16-S5-S11