Cheminfo Retrieval 2010 Class 1

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Jean-Claude Bradley presents the first class of CHEM367/767 2010 Chemical Information Retrieval at Drexel University on September 23, 2010. The challenge of finding chemical information is highlighted. Tools and techniques, which will be covered over the course, pertaining Science1.0, Science2.0 and Science3.0 are introduced.

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Cheminfo Retrieval 2010 Class 1

  1. 1. Chemical Information Retrieval 2010 Jean-Claude Bradley September 23, 2010 First Class Associate Professor of Chemistry Drexel University CHEM367/767 Drexel University
  2. 2. Finding reliable chemical information can be really hard
  3. 3. After this class, you should feel that you can never blindly trust chemical data sources again
  4. 4. But… You will learn how to do the best you can with imperfect information
  5. 5. How bad is our current system? Try to find the solubility EGCG?
  6. 6. =2.3 g/L WTF?!
  7. 7. The NaH oxidation controversy
  8. 8. 15% NMR yield
  9. 9. Khalid Mirza and Marshall Moritz
  10. 11. Top results on a Google search
  11. 12. How reliable is Peer Review?
  12. 13. The Scandal of Bell’s Lab Notebook
  13. 14. Industry is Sharing More
  14. 15. Opportunities for Competitive Collaboration
  15. 16. Some Initiatives Promoting More Openness in Drug Discovery
  16. 17. Motivation: Faster Science, Better Science
  17. 18. TRUST PROOF
  18. 19. Crowdsourcing Solubility Data
  19. 20. ONS Challenge Judges
  20. 21. ONS Submeta Award Winners
  21. 22. Data provenance: From Wikipedia to…
  22. 23. … the lab notebook and raw data
  23. 24. The Intersection of Open Notebooks (Bradley/Todd) and IP implications Open Notebook could have blocked patent if done earlier
  24. 25. In this class you will learn How to search Science1.0 resources <ul><li>Peer-Reviewed journals </li></ul><ul><li>Commercial databases </li></ul><ul><li>Patents </li></ul><ul><li>Conference Proceedings </li></ul>
  25. 26. In this class you will learn How to participate in Science2.0 <ul><li>wikis (Wikipedia, class wiki) </li></ul><ul><li>blogs </li></ul><ul><li>interactive databases (ChemSpider) </li></ul><ul><li>social software (Twitter, FriendFeed) </li></ul>
  26. 27. In this class you will learn How to leverage Science3.0 (via collaboration with Andrew Lang) <ul><li>machine readable web-services </li></ul>
  27. 28. Other Web Services… (Andrew Lang) General Transparent Solubility Prediction
  28. 29. Integration of Multiple Web Services to Recommend Solvents for Reactions (Andrew Lang)
  29. 30. Integration into MyExperiment Workflows to Process Virtual Libraries of Compounds Peter Li (ChemTaverna)
  30. 31. Web services from data collected in this class will be added here
  31. 32. Now lets take a look at the class wiki

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