More than just a metabolite database

WebMetabase is a server-based application that is used for metabolite identification data storage, reviewing metabolite identification experiments, and extracting the maximum knowledge from the information loaded into the system. In combination with MassMetaSite and after the approval of a Met ID expert, WebMetabase speeds up the process of translating the spectral information into chemical structures, transforming the instrument data into information.

The information can then be used with quantitative and qualitative approaches to extract knowledge about clearance or half-life (in the case where incubation kinetics are used) or matrix selectivity when different matrices are analyzed in the experiment. Moreover, MetaDesign has been added as a tool to automatically suggest chemical modifications to improve metabolic properties. In addition to all of these tools to transform information into knowledge based on a single compound analysis, WebMetabase offers innovative approaches to consider in a single view the metabolic pathways for a number of closely related series of compounds, the Structure Metabolism Relationship Table (SMrT).

Due to the high flexibility of the system, it can accommodate a number of ADME dedicated workflows, among them: Soft Spot Analysis, Glutathione reactive metabolite trapping, cytochrome reaction phenotyping, species comparison, etc. All the workflows could be computed for both small and peptide molecules.

To request a copy of MassMetasite, visit Molecular Discovery site.

Features in WebMetaBase 3.3.0

  • Flexible experimental protocol definition (properties, macros, filters...).
  • Automatic uploading of Mass-MetaSite or Metabolite Pilot experiments.
  • Treatment of experiments with several samples, i.e. multiple incubation times, matrices, species.
  • Expert user for experiment approval and control of the information shared with the rest of the organization.
  • Chromatogram browser:
    • Support for UV and radio label chromatograms.
    • Filter of the solutions Extracted Ion Chromatogram by the existence of a peak above a user specified area.
  • Easy data sharing system.
  • Flexible reporting of data with customizable reports.
  • Analysis tools. Simple compound toolbox:
    • MetaDesign
    • Kinetic analysis for parent and metabolites
    • Quan/Qual approach
    • Three2D: Visualization of the interaction of the parent compounds with different cytochrome enzymes considering the structure of the metabolite as starting point
    • Metabolic pathway analysis: The user can easily draw a metabolic pathway keeping the relationship between the different metabolites
    • Reporting system: A totally flexible report system has been implemented
  • Analysis tools. Multiple compound toolbox:
    • Structure Metabolism relationship Table
    • Clustering View: This analysis tools enables the comparison of the experimental results for the same compound in different experimental setups
  • The comparator, a tool that compares the metabolite structures from different experiments even if the Markush structures are not matching 100%).
  • The fragment analysis that compute the frequency of occurrence for a particular reaction in a specific chemical moiety.
  • Sdf export: All the metabolites can be exported in sdf format.