A Computational Solution to Automatically Map Metabolite Libraries in the Context of Genome Scale Metabolic Networks.

ABSTRACT: This article describes a generic programmatic method for mapping chemical compound libraries on organism-specific metabolic networks from various databases (KEGG, BioCyc) and flat file formats (SBML and Matlab files). We show how this pipeline was successfully applied to decipher the coverage of chemical libraries set up by two metabolomics facilities MetaboHub (French National infrastructure for metabolomics and fluxomics) and Glasgow Polyomics (GP) on the metabolic networks available in the MetExplore web server. The present generic protocol is designed to formalize and reduce the volume of information transfer between the library and the network database. Matching of metabolites between libraries and metabolic networks is based on InChIs or InChIKeys and therefore requires that these id

SUBMITTER: Merlet B 

PROVIDER: S-EPMC4754433 | biostudies-literature | 2016

REPOSITORIES: biostudies-literature