MetaboGen - Generation of Drug Metabolites

Overview [hide]
  1. Features & Functionality
  2. User Interface
  3. Screenshot
  4. System Requirements
  5. Additional Info
  6. Note

MetaboGen assists medicinal scientists working in a drug discovery project in profiling and optimizing potential lead and drug candidates according to their human metabolic and pharmacokinetic properties. Thus, MetaboGen provides valuable decision support in an early stage of the drug discovery process and increases the likelihood of the project’s success.

MetaboGen systematically generates all conceivable metabolites for a given chemical compound and evaluates and ranks them according to their estimated likelihood of occurrence that is derived from literature data.

Features & Functionality

  • Systematic generation of all conceivable metabolites for a given drug-like compound by applying metabolic reaction rules derived from literature data
  • Current reaction rules:
    • Aliphatic hydroxylation
    • Aromatic hydroxylation
    • N-dealkylation
    • O-dealkylation
    • Ester and amide hydrolysis
    • Phase II conjugation reactions
  • Ranking of the metabolites according to their likelihood of occurrence derived from literature data
  • Visualization of the chemical structure of the parent compound and the ranked list of the generated metabolites
  • Highly interactive and intuitive, wizard-driven graphical user interface
  • Structure input via file or molecule editor
  • Support of standard file formats for structure input and output (e.g., MDL MOL/SDFile, SMILES)
  • Predictions for small to medium-sized, typically drug-like molecules in about 1 s CPU time
  • Software currently in prototype status - released soon

User Interface

  • Command line interface supporting batch mode
  • Wizard-driven graphical user interface including
    • visualization of parent compound, ranked list of predicted metabolites and read-in information
    • options for sorting and filtering of compounds
    • structure input via file or by a molecule editor

Screenshot

screenshot of Metabogen

System Requirements

  • Microsoft Windows 2000/XP (win32)
  • SUSE x86 Linux (release 8/9, kernel 2.4/2.6, AMD64 on request)
  • RedHat x86 Linux 8, 9, Enterprise (kernel 2.4/2.6)

Additional Info

Downloadable PDFs

Note

MetaboGen is currently under development and has reached prototype status. Official release is expected during the course of year 2009. Please subscribe to our Newsletter if you wish to be kept informed about the release of MetaboGen.