Bradley Lab Research Fall 09 MiniSymposium


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Jean-Claude Bradley presents a 15 minute overview of the research in his laboratory as part of the Drexel Chemistry department Fall 09 MiniSymposium on October 1, 2009. The talk is entitled: The synthesis of anti-malarial compounds using the Ugi reaction and Collaboration using social software.

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Bradley Lab Research Fall 09 MiniSymposium

  1. 1. The synthesis of anti-malarial compounds using the Ugi reaction and Collaboration using social software Jean-Claude Bradley October 1, 2009 Drexel Chemistry Mini Symposium Associate Professor of Chemistry Drexel University
  2. 2. 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.
  3. 3. Malaria Target: falcipain-2 involved in hemoglobin metabolism
  4. 4. The Ugi Reaction
  5. 5. Outcome of Guha-Bradley-Rosenthal collaboration
  6. 6. References to papers, blog posts, lab notebook pages, raw data
  7. 7. Motivation: Faster Science, Better Science
  8. 8. Open Notebook Science Logos (Andy Lang, Shirley Wu) Sharing: how much and when
  9. 9. The Ugi reaction: can we predict precipitation? Can we predict solubility in organic solvents?
  10. 10. Crowdsourcing Solubility Data
  11. 11. ONS Challenge Judges
  12. 12. ONS Submeta Award Winners
  13. 13. Solubilities collected in a Google Spreadsheet
  14. 14. Rajarshi Guha’s Live Web Query using Google Viz API
  15. 15. Data provenance: From Wikipedia to…
  16. 16. … the lab notebook and raw data
  17. 17. Interactive NMR spectra using JSpecView and JCAMP-DX
  18. 18. (Andy Lang, Tony Williams) Open Data JCAMP spectra for education (Andy Lang, Tony Williams, Robert Lancashire)
  19. 19. Semi-Automated Measurement of solubility via web service analysis of JCAMP-DX files (Andy Lang)
  20. 20. Raw Data As Images Splatter? Some liquid
  21. 21. YouTube for demonstrating experimental set-up
  22. 22. The importance of raw data availability Missed in a prior publication on solubility for this compound
  23. 23. Automation and Solubility Measurement Requests: DoSol sheet <ul><li>Outlier Bot: flags measurements with high standard deviation to mean ratios </li></ul><ul><li>Google Analytics queries – new solvent/solute searches </li></ul><ul><li>Solubility request form – researcher in Israel requesting pyrene in acetonitrile solubility for environmental soil contamination study </li></ul><ul><li>Application based models – high priority Ugi reactants </li></ul>
  24. 24. Solvent mixture and temperature: multidimensional solubility data Actual Data (4-nitrobenzaldehyde) From quadratic regression of 5D space Feeds DoSol Sheet the next points to measure to best cover the space
  25. 25. Information spreads quickly through the blogosphere
  26. 26. The NaH oxidation controversy
  27. 27. 15% NMR yield
  28. 29. Khalid Mirza and Marshall Moritz
  29. 31. Top results on a Google search