Recent Successful Discovery Strategies:a ChemoInformatist’s PerspectiveMiklós J Szabó, Tímea Polgár
IngenuityorSerendipity?
Successful Discovery Strategiespre-clinical research - 1999-2008: 259 agents approved by FDAEfficacy assesmentADME profili...
Discovery ToolkitScreen Suite JKlustorDiscovery Toolkit of ChemAxonLigand-baseddesignLibrary designScaffold hoppingFragmen...
How to Measure Similarity ?
Screen Suite: Screen3DFlexible – FlexiblealignmentRigid – Flexiblealignment
Benchmark Studies on DUD DatasetVenkatraman et. al. J. Chem. Inf. Model. 2010, 50, 2079–2093
3D Alignment supported by MCS• User driven development in collaboration with Eli Lilly• Rigid-Flexible alignment - new MCS...
Another Example for 3D AlignmentPheniramine & AzatadineFlexible – Flexiblealignment
Use Cases: Scaffold ExchangeH. Sun et al. Drug Discov Today 2012 (7-8) 310-24
Screen Suite and JKlustor IntegrationJChem BaseJChemCartridgeKnimePipeline PilotInforsenseInstant JChemJChem for ExcelDesk...
Self-describing APIDescriptors:• 2D fingerprints• 3D shape descriptorsMetrics:• Tanimoto• Manhattan• Tversky• Euclidean
Molecule Profiling by Descriptor and Property ComparisonNew Web-based GUI PrototypeMolecule list management:Store and mana...
Molecule Profiling by Descriptor and Property ComparisonNew Web-based GUI Prototype
Summary• Provide integrated solutions• Focus on user driven development• Evaluators are welcome• Let’s meet at Test Lab co...
AcknowledgementGábor ImreLászló AntalAdrián Kalászi
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EUGM 2013 - Miklos Szabo (ChemAxon) - Recent Successful Discovery Strategies a Cheminformatist’s Perspective

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Pre-clinical drug discovery strategies include target-based and phenotypic screening, natural substance modifications and biologic approaches. To demonstrate how cheminformatics approaches contributed to the discovery of new medicines we analysed recently approved drugs. In this presentations, we place ChemAxon’s Discovery toolkit in this context and demonstrate possible applications for 2D and 3D similarity studies, high-throughput pairwise molecular alignments or scaffold hopping. Moreover, we also discuss the technological challenges and realization of such applications in corporate platforms.

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EUGM 2013 - Miklos Szabo (ChemAxon) - Recent Successful Discovery Strategies a Cheminformatist’s Perspective

  1. 1. Recent Successful Discovery Strategies:a ChemoInformatist’s PerspectiveMiklós J Szabó, Tímea Polgár
  2. 2. IngenuityorSerendipity?
  3. 3. Successful Discovery Strategiespre-clinical research - 1999-2008: 259 agents approved by FDAEfficacy assesmentADME profilingToxicology/safetyPharmaceuticsNature Reviews Drug Discovery 10, 507-519 2011
  4. 4. Discovery ToolkitScreen Suite JKlustorDiscovery Toolkit of ChemAxonLigand-baseddesignLibrary designScaffold hoppingFragment-basedapproachesLeadoptimizationClusteringPropertypredictionLead discoveryMetabolismpredictionReactor FragmenterCalculatorpluginsMetabolizerAnalogue search 3D Alignment Screen3D
  5. 5. How to Measure Similarity ?
  6. 6. Screen Suite: Screen3DFlexible – FlexiblealignmentRigid – Flexiblealignment
  7. 7. Benchmark Studies on DUD DatasetVenkatraman et. al. J. Chem. Inf. Model. 2010, 50, 2079–2093
  8. 8. 3D Alignment supported by MCS• User driven development in collaboration with Eli Lilly• Rigid-Flexible alignment - new MCS algorithm utilized
  9. 9. Another Example for 3D AlignmentPheniramine & AzatadineFlexible – Flexiblealignment
  10. 10. Use Cases: Scaffold ExchangeH. Sun et al. Drug Discov Today 2012 (7-8) 310-24
  11. 11. Screen Suite and JKlustor IntegrationJChem BaseJChemCartridgeKnimePipeline PilotInforsenseInstant JChemJChem for ExcelDesktopDesktop &local DBEnterpriseDB & OracleWorkflowtools
  12. 12. Self-describing APIDescriptors:• 2D fingerprints• 3D shape descriptorsMetrics:• Tanimoto• Manhattan• Tversky• Euclidean
  13. 13. Molecule Profiling by Descriptor and Property ComparisonNew Web-based GUI PrototypeMolecule list management:Store and manageyour screening compoundsMyListTabulardisplayFile managerParallel coordinates andvarious chartsto visualize complex datain human readable formatOn YouTube: Screen GUI sneak peek
  14. 14. Molecule Profiling by Descriptor and Property ComparisonNew Web-based GUI Prototype
  15. 15. Summary• Provide integrated solutions• Focus on user driven development• Evaluators are welcome• Let’s meet at Test Lab corner
  16. 16. AcknowledgementGábor ImreLászló AntalAdrián Kalászi

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