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Bradley Drexel MiniSymp 2010


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Jean-Claude Bradley presents on "Open Notebook Science for Malaria Drug Discovery and Solubility Modeling" in the Chemistry Department at Drexel University on September 30, 2010. This is a brief overview of the research going on in the Bradley laboratory.

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Bradley Drexel MiniSymp 2010

  1. 1. Open Notebook Science for Malaria Drug Discovery and Solubility Modeling Jean-Claude Bradley September 30, 2010 Drexel Chemistry Mini Symposium Associate Professor of Chemistry Drexel University
  2. 2. Industry is Sharing More
  3. 3. Opportunities for Competitive Collaboration
  4. 4. Some Initiatives Promoting More Openness in Drug Discovery
  5. 5. Motivation: Faster Science, Better Science
  7. 7. 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.
  8. 8. Malaria Target: falcipain-2 involved in hemoglobin metabolism
  9. 9. The Ugi Reaction
  10. 10. Outcome of Guha-Bradley-Rosenthal collaboration
  11. 11. References to papers, blog posts, lab notebook pages, raw data
  12. 12. The Ugi reaction: can we predict precipitation? Can we predict solubility in organic solvents?
  13. 13. Crowdsourcing Solubility Data
  14. 14. ONS Challenge Judges
  15. 15. ONS Submeta Award Winners
  16. 16. Solubilities collected in a Google Spreadsheet
  17. 17. Rajarshi Guha’s Live Web Query using Google Viz API
  18. 18. Data provenance: From Wikipedia to…
  19. 19. … the lab notebook and raw data
  20. 20. Interactive NMR spectra using JSpecView and JCAMP-DX
  21. 21. (Andy Lang, Tony Williams) Open Data JCAMP spectra for education (Andy Lang, Tony Williams, Robert Lancashire)
  22. 22. Raw Data As Images Splatter? Some liquid
  23. 23. YouTube for demonstrating experimental set-up
  24. 24. The importance of raw data availability Missed in a prior publication on solubility for this compound
  25. 25. The Intersection of Open Notebooks (Bradley/Todd) and IP implications Open Notebook could have blocked patent if done earlier
  26. 26. Convenient web services for solubility measurement and prediction (Andrew Lang)
  27. 27. Other Web Services… (Andrew Lang) General Transparent Solubility Prediction
  28. 28. Semi-Automated Measurement of solubility via web service analysis of JCAMP-DX files (Andy Lang)
  29. 29. Integration of Multiple Web Services to Recommend Solvents for Reactions (Andrew Lang)
  30. 32. Solubility Prediction (Andy Lang uses Abraham Model)
  31. 33. Reaction Attempts Book
  32. 34. Reaction Attempts Book: Reactants listed Alphabetically
  33. 35. For all Formats of ONS Projects