1. UsefulChem project: Open source chemical research with blogs and wikis
September 14, 2006
American Chemical Society National meeting in San Francisco

2. Where is Science headed?
WE ARE HERE

3. The Robot Scientist

4. How will this happen? Self-organizing reduntant processes
Agents can participate with zero or near-zero cost (free hosted services)
Fully Open Access (Read and Write)
Publication of all aspects of the scientific process: Open Source Science

5. How can machines know what is important?
Ask the humans

6. UsefulChem Blog

7. What chemists think is important in 2005

8. Find-A-Drug

9. Diketopiperazine Library
First iteration: Solid Support Synthesis
Evolves to: on pot Ugi reaction/cyclization

10. The Molecules Blog

11. The Experiments Blog

12. Comments from peers

13. The UsefulChem Wiki

14. Telling the story of the failures

15. Experiments moved to wiki

16. Experiment History

17. Experiment Edits

18. Third Party Time-Stamp on Experiment Versions

19. Monitoring experimental progress

20. How are people finding our experiments?

21. Molecules found by InChI

22. Automation in UsefulChem

23. CMLRSS feed on Bioclipse

24. CMLRSS feed on Bloglines

25. The value of peer review in finding information
Before Internet ->
“pre-validation” saves time when searching is laborious
Fewer publications to keep track of
After Internet ->
online availability is more valuable when searching is fast and easy
Many new publications - who are the peers?

26. The value of peer review in academia
These are two separate problems:
Communicating science
Justifying the value of scholarship

27. Open science connectivity
More info on open source science here

28. Extending the interaction outside of science

29. Next Steps
Incorporate our molecules into Emolecules to enable substructure searching
Custom CMLRSS feeds (e.g. only new commercial sources found)
Get spectra in JCAMP format
Extend our collaboration with other chemists (e.g. docking data)
Get our anti-malarials made and tested

30. Acknowledgments Khalid Mirza (grad student)
James Giammarco (undergrad)
Lin Chen (undergrad)
Dave Strumfels (cheminformatics)
Bloggers (Egon Willighagen, Peter Murray-Rust, etc.)