MetSim: Integrated Programmatic Access and Pathway Management for Xenobiotic Metabolism Simulators.

ABSTRACT: Xenobiotic metabolism is a key consideration in evaluating the hazards and risks posed by environmental chemicals. A number of software tools exist that are capable of simulating metabolites, but each reports its predictions in a different format and with varying levels of detail. This makes comparing the performance and coverage of the tools a practical challenge. To address this shortcoming, we developed a metabolic simulation framework called MetSim, which comprises three main components. A graph-based schema was developed to allow metabolism information to be harmonized. The schema was implemented in MongoDB to store and retrieve metabolic graphs for subsequent analysis. MetSim currently includes an application programming interface for four metabolic simulators: BioTransformer, the OE

SUBMITTER: Groff L 

PROVIDER: S-EPMC11325951 | biostudies-literature | 2024 May

REPOSITORIES: biostudies-literature