Transcript UsefulChem project: Open source chemical research with blogs and wikis [email protected] September 27, 2006 Drexel University Chemistry Department Mini-Symposium.

UsefulChem project:
Open source chemical research
with blogs and wikis
[email protected]
September 27, 2006
Drexel University Chemistry Department Mini-Symposium
Where is Science headed?
WE ARE HERE
The Robot Scientist
How will this happen?
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Self-organizing reduntant processes
Agents can participate with zero or nearzero cost (free hosted services)
Fully Open Access (Read and Write)
Publication of all aspects of the scientific
process: Open Source Science / Open
Notebook Science
How can machines know what is
important?
Ask the humans
UsefulChem Blog
What chemists think is important in
2005
Find-A-Drug
Diketopiperazine Library
First iteration: Solid
Support Synthesis
Evolves to: on pot Ugi
reaction/cyclization
The Molecules Blog
The Experiments Blog
Comments from peers
The UsefulChem Wiki
Telling the story of the failures
Experiments moved to wiki
Experiment History
Experiment Edits
Third Party Time-Stamp on
Experiment Versions
Monitoring experimental progress
How are people finding our
experiments?
Molecules found by InChI
Automation in UsefulChem
CMLRSS feed on Bioclipse
CMLRSS feed on Bloglines
Open science connectivity
More info
on open
source
science
here
http://usefulchem.wikispaces.com
Extending the interaction
outside of science
Next Steps
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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
Acknowledgments
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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.)