1. UsefulChem project: Open source chemical research with blogs and wikis
September 27, 2006
Drexel University Chemistry Department Mini-Symposium

3. Where is Science headed?
WE ARE HERE

4. The Robot Scientist

5. 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 / Open Notebook Science

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

7. UsefulChem Blog

8. What chemists think is important in 2005

9. Find-A-Drug

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

11. The Molecules Blog

12. The Experiments Blog

13. Comments from peers

14. The UsefulChem Wiki

15. Telling the story of the failures

16. Experiments moved to wiki

17. Experiment History

18. Experiment Edits

19. Third Party Time-Stamp on Experiment Versions

20. Monitoring experimental progress

21. How are people finding our experiments?

22. Molecules found by InChI

23. Automation in UsefulChem

24. CMLRSS feed on Bioclipse

25. CMLRSS feed on Bloglines

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

27. Extending the interaction outside of science

28. 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

29. Acknowledgments Khalid Mirza (grad student)
Alicia Holsey (grad student)
Dave Strumfels (grad, cheminformatics)
James Giammarco (undergrad)
Lin Chen (undergrad)
Brett Rosen (undergrad)
Bloggers (Mat Todd, Egon Willighagen, Peter Murray-Rust, etc.)