TY - JOUR AU - Hamdalla, Mai A. AU - Ammar, Reda A. AU - Rajasekaran, Sanguthevar PY - 2015 DA - 2015/03/18 TI - A molecular structure matching approach to efficient identification of endogenous mammalian biochemical structures JO - BMC Bioinformatics SP - S11 VL - 16 IS - 5 AB - 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 SN - 1471-2105 UR - https://doi.org/10.1186/1471-2105-16-S5-S11 DO - 10.1186/1471-2105-16-S5-S11 ID - Hamdalla2015 ER -