EUGM 2013 - Gyorgy Pirok (ChemAxon) - Prediction of Xenobiotic Metabolism

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Metabolizer is a new tool from ChemAxon to predict and rank the metabolites of drugs and xenobiotics. Metabolizer contains a built-in library of human biotransformation schemes which were collected …

Metabolizer is a new tool from ChemAxon to predict and rank the metabolites of drugs and xenobiotics. Metabolizer contains a built-in library of human biotransformation schemes which were collected from literature although users can also add their own library to customize the calculation. The presentation will include insight to some technical details, initial results and statistics, explanation of the key metabolic indicators, and the method of major metabolite identification.

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Transcript

  • 1. MetabolizerGyörgy Pirok
  • 2. Anne E. Maloney, Linmarie Sikich, Neuropsychiatr Dis Treat. 2010, 6, 749–766
  • 3. Find ALL experimental metabolites!NO structural errors!
  • 4. Identify at least ONE major metabolitecorrectly for most of the substrates
  • 5. Identify MOST of the experimental metabolitescorrectly
  • 6. Enumerate ALL and ONLY experimental metabolites
  • 7. What is a majormetabolite? Lack ofreliabledataComplexity
  • 8. likelyprobableFormation RateProductionAccummulationunlikely
  • 9. RANKED
  • 10. Ranking
  • 11. Optimization
  • 12. DEMO
  • 13. Test310 substrates with 826 knownexperimental metabolitesEnumerated 366,795 metabolites in 4generations, predicted their likelihoodAnd theresults…
  • 14. Find ALL experimental metabolites!NO structural errors!
  • 15. Identify at least ONE major metabolitecorrectly for most of the substrates95%
  • 16. Identify MOST of the experimental metabolitescorrectlyAll Top 10 Top 25 Top 50 Top 100826 460 601 699 75856% 73% 85% 92%
  • 17. Summary• Desktop application for scientists• Command line tool for batch operations• API for integrators• Human phase one library, ranked, replacable
  • 18. It’s just the beginning…
  • 19. AcknowledgementsIstván RábelAttila SzabóZsolt MohácsiAnna TominGyörgy T. BaloghEszter PappVirág Sági Kiss