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

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