Optimization of the Ugi reaction using parallel synthesis and automated liquid handling Jean-Claude Bradley Sept 23, 2008 ...
Open and Closed Science  Traditional Lab Notebook (unpublished) Traditional Journal Article Open Access Journal Article Op...
Motivations for ONS  <ul><li>Faster Science </li></ul><ul><li>Better Science </li></ul>
UsefulChem Project:  Open Primary Research in Drug Design using Web2.0 tools Docking Synthesis Testing Rajarshi Guha India...
BLOG WIKI Mailing List GoogleDocs Architecture: Distributed, Interlinked and Redundant   ChemSpider CDD FriendFeed Nature ...
Where’s the Beef?
Link to Lab Notebook Page in Wiki
Link to Molecules
Link to Docking Procedure  (Rajarshi Guha)
Link to Docking Results:  Lists of SMILES in GoogleDocs  (Rajarshi Guha)
Link to Raw Data with JSpecView (data in JCAMP-DX format) (by Robert Lancashire)
Conclusion is Fully Supported
Comparing Experiments Ugi Master Table
<ul><li>Concentration (0.4, 0.2, 0.07 M) </li></ul><ul><li>Solvent (methanol, ethanol, acetonitrile, THF) </li></ul><ul><l...
Mettler-Toledo MiniBlock System
Mettler-Toledo MiniMapper
XML reports from MiniMapper robot
GoogleDoc to program and report
Paper written on Wiki
References to papers, blog posts, lab notebook pages, raw data
Paper on Journal of Visualized Experiments (JoVE)
Pre-print on Nature Precedings
Best Yield: 66% 0.4 M methanol 1.2 eq imine But… what are the trends?
At 0.2 Molar
At 0.2 Molar – complex solvent and reagent excess effects
Methanol 0.4M xs of imine best
Conclusions <ul><li>Parallel synthesis can be useful for finding a robust area in the reaction space </li></ul><ul><li>Use...
Acknowledgements <ul><li>Khalid Mirza (Drexel) </li></ul><ul><li>Kevin Owens (Drexel) </li></ul><ul><li>Tom Osborne (Mettl...
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Optimization of the Ugi reaction using parallel synthesis and automated liquid handling

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This is a Mettler-Toledo Webinar scheduled for September 23, 2008.

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Optimization of the Ugi reaction using parallel synthesis and automated liquid handling

  1. 1. Optimization of the Ugi reaction using parallel synthesis and automated liquid handling Jean-Claude Bradley Sept 23, 2008 Mettler-Toledo Webinar E-Learning Coordinator College of Arts and Sciences Associate Professor of Chemistry Drexel University
  2. 2. Open and Closed Science Traditional Lab Notebook (unpublished) Traditional Journal Article Open Access Journal Article Open Notebook Science (full transparency) CLOSED OPEN Traditional Paper Textbook F2F lectures Lectures Notes public Assigned problems public Archived Lectures Public and free online textbooks RESEARCH TEACHING
  3. 3. Motivations for ONS <ul><li>Faster Science </li></ul><ul><li>Better Science </li></ul>
  4. 4. UsefulChem Project: Open Primary Research in Drug Design using Web2.0 tools Docking Synthesis Testing Rajarshi Guha Indiana U JC Bradley Drexel U Phil Rosenthal UCSF (malaria) Dan Zaharevitz NCI (tumors) Tsu-Soo Tan Nanyang Inst.
  5. 5. BLOG WIKI Mailing List GoogleDocs Architecture: Distributed, Interlinked and Redundant ChemSpider CDD FriendFeed Nature Precedings JoVE
  6. 6. Where’s the Beef?
  7. 7. Link to Lab Notebook Page in Wiki
  8. 8. Link to Molecules
  9. 9. Link to Docking Procedure (Rajarshi Guha)
  10. 10. Link to Docking Results: Lists of SMILES in GoogleDocs (Rajarshi Guha)
  11. 11. Link to Raw Data with JSpecView (data in JCAMP-DX format) (by Robert Lancashire)
  12. 12. Conclusion is Fully Supported
  13. 13. Comparing Experiments Ugi Master Table
  14. 14. <ul><li>Concentration (0.4, 0.2, 0.07 M) </li></ul><ul><li>Solvent (methanol, ethanol, acetonitrile, THF) </li></ul><ul><li>Excess of some reagents (1.2 eq.) </li></ul>Reaction to Optimize
  15. 15. Mettler-Toledo MiniBlock System
  16. 16. Mettler-Toledo MiniMapper
  17. 17. XML reports from MiniMapper robot
  18. 18. GoogleDoc to program and report
  19. 19. Paper written on Wiki
  20. 20. References to papers, blog posts, lab notebook pages, raw data
  21. 21. Paper on Journal of Visualized Experiments (JoVE)
  22. 22. Pre-print on Nature Precedings
  23. 23. Best Yield: 66% 0.4 M methanol 1.2 eq imine But… what are the trends?
  24. 24. At 0.2 Molar
  25. 25. At 0.2 Molar – complex solvent and reagent excess effects
  26. 26. Methanol 0.4M xs of imine best
  27. 27. Conclusions <ul><li>Parallel synthesis can be useful for finding a robust area in the reaction space </li></ul><ul><li>Use methanol at 0.4 M – below 0.2 M precipitous decline in yield </li></ul><ul><li>Effect of excess of some reagents not clear </li></ul><ul><li>Open Notebook Science can be used effectively to communicate details from papers </li></ul>
  28. 28. Acknowledgements <ul><li>Khalid Mirza (Drexel) </li></ul><ul><li>Kevin Owens (Drexel) </li></ul><ul><li>Tom Osborne (Mettler-Toledo) </li></ul><ul><li>Antony Williams (ChemSpider) </li></ul><ul><li>Andrew Lang (Oral Roberts U.) </li></ul>

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