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EUGM 2013 - Anna Tomin (ChemAxon) - Reaction Library Design
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EUGM 2013 - Anna Tomin (ChemAxon) - Reaction Library Design

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ChemAxon’s Reaction Library provides a full spectrum of organic chemical reactions used in synthetic routes from recent chemical literature. It incorporates both experimental and in-silico......

ChemAxon’s Reaction Library provides a full spectrum of organic chemical reactions used in synthetic routes from recent chemical literature. It incorporates both experimental and in-silico transformation rules to help chemists explore chemical space. Reactor provides a wizard-like interface to generate products without minimal manual interference. However, users are also provided with full control over the reaction rules, and they are able to implement their own reactions easily. The presentation will highlight chemical features as well as design and application of our diverse reaction collection in Reactor.

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  • 1. Reaction Library DesignAnna Tomin
  • 2. Sketching chemistryNCC1=CC=CC=C1NCC1=CC=CC=C1.ClC(=O)C1=CC=CC=C1 >>O=C(NCC1=CC=CC=C1)C1=CC=CC=C1
  • 3. Selectivity
  • 4. Selectivity
  • 5. Chemical Intelligence
  • 6. Chemical IntelligencePhysico-chemical property prediction
  • 7. Chemical Intelligence
  • 8. Chemical Intelligence
  • 9. Generic reaction schemeCalculator pluginsChemical Terms
  • 10. Knowledge-based reaction library
  • 11. Knowledge-based reaction library
  • 12. Knowledge-based reaction library• Automatic• Feasible and Selective• Examples• Chemical description• Experimental details• References
  • 13. • Generalized reactions• Mechanism-based reaction grouping• Brief overview of reaction classes– Heteroatom alkylation, arylation– Acylation and related processes– C-C bond formation– Heterocycle formation– Reduction– Oxidation– Functional group interconversion– Functional group additionOverview of classes
  • 14. AccessibilityReactorCommand-lineInterfaceJchem forExcelKNIMEInstantJChemStandaloneapplicationPlexusAPIWebServices
  • 15. Where to use?A P?A B ?+A B C P Multistep reactionReaction planningReaction predicitonCombinatorial libraries
  • 16. Multistep reactionsJ.-Q. Wang et al, Bioorg. Med. Chem. Lett. 16 (2006) 4102–4106.
  • 17. Summary• Automatic• Reliable• Chemically feasible reactions• Growing list (protection-deprotection soon)• Wide range of accessibility
  • 18. AcknowledgementGyörgy PirokZsolt Mohácsi