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UsefulChem project: Open source chemical research with blogs and wikis . [email protected] September 14, 2006. American Chemical Society National meeting in San Francisco. Where is Science headed?. WE ARE HERE. The Robot Scientist. How will this happen?.

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Usefulchem project open source chemical research with blogs and wikis l.jpg

UsefulChem project: Open source chemical research with blogs and wikis

[email protected]

September 14, 2006

American Chemical Society National meeting in San Francisco




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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






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Diketopiperazine Library

First iteration: Solid Support Synthesis

Evolves to: on pot Ugi reaction/cyclization

















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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?


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The value of peer review in academia

  • These are two separate problems:

    • Communicating science

    • Justifying the value of scholarship


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Open science connectivity

More info on open source science here

http://usefulchem.wikispaces.com



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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


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Acknowledgments

  • Khalid Mirza (grad student)

  • James Giammarco (undergrad)

  • Lin Chen (undergrad)

  • Dave Strumfels (cheminformatics)

  • Bloggers (Egon Willighagen, Peter Murray-Rust, etc.)


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