generating wikipedia drugboxes using chemspider functionality

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: williamsa@rsc.org Twitter: ChemConnectorPersonal Blog: www.chemconnector.com SLIDES: www.slideshare.net/AntonyWilliams

Acknowledgements•Carmen Drahl for the live blogging!•Egon Willighagen for the Tweet