Generating Wikipedia DrugBoxes using ChemSpider Functionality

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The story is that Carmen Drahl live blogged new drugs at ACS New Orleans and a Wikipedia article was started. Egon Willighagen asked me via Twitter to deposit the structure into ChemSpider so I used …

The story is that Carmen Drahl live blogged new drugs at ACS New Orleans and a Wikipedia article was started. Egon Willighagen asked me via Twitter to deposit the structure into ChemSpider so I used the Wikibox function on ChemSpider to create the DrugBox content for Wikipedia. The result is integration, better quality and self-consistent data and good connections between ChemSpider and Wikipedia.

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  • 1. Blog to Wikipedia to ChemSpider – Online Collaboration to Create a Wikipedia Article for BMS-906024 Antony Williams
  • 2. The Story• Carmen Drahl live blogged new drugs at ACS New Orleans and a Wikipedia article was started• Egon Willighagen asked me via Twitter to deposit the structure into ChemSpider• I used the Wikibox function on ChemSpider to create the DrugBox content for Wikipedia
  • 3. Live blogging First-Time Disclosures of Drug Structures• from #ACSNOLA http://cenblog.org/the-haystack/2013/04/liveblogging-fir• Cannot show screenshot of Carmen’s Blog post because it is flagged as
  • 4. Request via Twitter
  • 5. Draw and Save as Molfile
  • 6. Add Info
  • 7. Email Confirmation
  • 8. Published to ChemSpider
  • 9. ChemSpider Record
  • 10. Original Wikipedia DrugBox
  • 11. Wikipedia vs. ChemSpider• Wikipedia• ChemSpider
  • 12. Wikipedia vs. ChemSpider• Wikipedia – O=C(N)C(CCC(F) (F)F)C(C(=O)NC3N=C(c1ccccc1)c2ccccc2N(C3(=O)) C)CCC(F)(F)F• ChemSpider – CN1c2ccccc2C(=N[C@@H](C1=O)NC(=O)[C@H] (CCC(F)(F)F)[C@H](CCC(F)(F)F)C(=O)N)c3ccccc3
  • 13. Converted SMILESChemSpider SMILES Wikipedia SMILES
  • 14. BMS-906024 on ChemSpider
  • 15. Wikibox
  • 16. What can be exported
  • 17. Wikipedia Updated• Automatically updated by pasting DrugBox• Systematic Name added• ChemSpiderID added• Mol. Mass updated• SMILES updated
  • 18. Conclusions• BEST way to create new records in Wikipedia is to deposit to ChemSpider and generate the WikiBox from the deposited record
  • 19. Acknowledgements •Carmen Drahl for the live blogging! •Egon Willighagen for the TweetThank youEmail: williamsa@rsc.orgTwitter: ChemConnectorPersonal Blog: www.chemconnector.comSLIDES: www.slideshare.net/AntonyWilliams