generating wikipedia drugboxes using chemspider functionality
DESCRIPTION
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.TRANSCRIPT
Blog to Wikipedia to ChemSpider – Online Collaboration to Create a
Wikipedia Article for BMS-906024
Antony Williams
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
Live blogging First-Time Disclosures of Drug Structures
from #ACSNOLA• http://cenblog.org/the-haystack/2013/04/livebloggin
g-first-time-disclosures-of-drug-structures-from-acsnola/
• Cannot show screenshot of Carmen’s Blog post because it is flagged as
Request via Twitter
Draw and Save as Molfile
Add Info
Email Confirmation
Published to ChemSpider
ChemSpider Record
Original Wikipedia DrugBox
Wikipedia vs. ChemSpider
• Wikipedia
• ChemSpider
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
Converted SMILES
ChemSpider SMILES Wikipedia SMILES
BMS-906024 on ChemSpider
Wikibox
What can be exported
Wikipedia Updated
• Automatically updated by pasting DrugBox
• Systematic Name added• ChemSpiderID added• Mol. Mass updated• SMILES updated
Conclusions• BEST way to create new records in Wikipedia
is to deposit to ChemSpider and generate the WikiBox from the deposited record
Thank you
Email: [email protected] Twitter: ChemConnectorPersonal Blog: www.chemconnector.com SLIDES: www.slideshare.net/AntonyWilliams
Acknowledgements•Carmen Drahl for the live blogging!•Egon Willighagen for the Tweet