ChemSpider is a structure centric database hosted by the Royal Society of Chemistry and integrating over 25 million chemical compounds to over 400 internet-based resources including many public domain databases, Wikipedia, chemical vendors, patents, publications and other web-based services. The intention is for ChemSpider to become one of the primary online hubs for chemists to source chemistry related data. During the development of the ChemSpider database we have utilized numerous approaches to standardizing, curating and validating the data supplied to us for hosting and integration. This presentation will provide an overview of our initial development of the ChemSpider database and provide an overview of our present processes and procedures for handling incoming data depositions. We will also discuss how crowdsourcing can help to expand, curate and validate the data on the ChemSpider database.

1. ChemSpider – A Crowdsourcing Environment for Hosting and Validating Chemistry Resources Antony Williams 5th Meeting on U.S. Government Chemical Databases and Open Chemistry August 2011

2. I want to know about “Vincristine”

3. Vincristine: Identifiers and Properties

4. Vincristine: Vendors and Sources

5. Vincristine: Patents

6. Vincristine: Articles

7. Vincristine: RSC Databases

8. Searches: The INTERNET

9. Validated Names for Searching…

10. And InChIs…

13. “ All That Glisters is Not Gold” What is the structure of Discodermolide?

14. How to distinguish…who’s wrong?

15. Neither is wrong

18. The Stereochemistry challenge. 12500 chemicals with “missed” stereo

19. NIST Webbook

20. EPA’s DailyMed

21. EPA’s DailyMed

22. EPA’s DailyMed

23. PubChem

24. Linking

29. Patents

30. Patents

31. WYSIWYG compounds

32. WYSIWYG compounds

36. Drug Name Generic Name ChEBI ChemSpider CAS Com. Chem ChemIDPlus DailyMed DrugBank PubChem Wikipedia Spiriva Tiotropium Bromide No Hits  No Hits    4/0  Depakote Valproate semisodium        No Structure Basen Voglibose   No Hits  No Hits  2/1  Symbicort 1) Budesonide       8/1  Symbicort 2) Formoterol WRONG  No Hits    6/1  Vytorin 1) Ezetimibe   No Hits      Vytorin 2) Simvastatin       2/1  Taxol Paclitaxel       44/1  Thalidomid Thalidomide No Hits        Zocor Simvastatin       2/1  Crestor Rosuvastatin   No Hits    2/1 

39. Proof of Concept Data Curation Sharing

40. Lessons Learned : Big vs Good!

41. 15 compounds called Yohimbine 54 Skeletons for Yohimbine

42. Aggegators suffer dilution…

44. SciMobileApps.com

45. SciDBs.com (Coming soon)

50. Thank you Email: williamsa@rsc.org Twitter: ChemConnector Personal Blog: www.chemconnector.com SLIDES: www.slideshare.net/AntonyWilliams