BioSM: metabolomics tool for identifying endogenous mammalian biochemical structures in chemical structure space.

ABSTRACT: The structural identification of unknown biochemical compounds in complex biofluids continues to be a major challenge in metabolomics research. Using LC/MS, there are currently two major options for solving this problem: searching small biochemical databases, which often do not contain the unknown of interest or searching large chemical databases which include large numbers of nonbiochemical compounds. Searching larger chemical databases (larger chemical space) increases the odds of identifying an unknown biochemical compound, but only if nonbiochemical structures can be eliminated from consideration. In this paper we present BioSM; a cheminformatics tool that uses known endogenous mammalian biochemical compounds (as scaffolds) and graph matching methods to identify endogenous mammalian bi

SUBMITTER: Hamdalla MA 

PROVIDER: S-EPMC3866231 | biostudies-literature | 2013 Mar

REPOSITORIES: biostudies-literature