In silico enzymatic synthesis of a 400,000 compound biochemical database for nontargeted metabolomics.

ABSTRACT: Current methods of structure identification in mass-spectrometry-based nontargeted metabolomics rely on matching experimentally determined features of an unknown compound to those of candidate compounds contained in biochemical databases. A major limitation of this approach is the relatively small number of compounds currently included in these databases. If the correct structure is not present in a database, it cannot be identified, and if it cannot be identified, it cannot be included in a database. Thus, there is an urgent need to augment metabolomics databases with rationally designed biochemical structures using alternative means. Here we present the In Vivo/In Silico Metabolites Database (IIMDB), a database of in silico enzymatically synthesized metabolites, to partially address this

SUBMITTER: Menikarachchi LC 

PROVIDER: S-EPMC3819714 | biostudies-literature | 2013 Sep

REPOSITORIES: biostudies-literature