1. How community crowdsourcing and social networking is helping to build a quality online resource for chemists

2. A Pragmatic Vision “Build a Structure Centric Community to Serve Chemists”  Integrate chemical structure data on the web  Create a “structure-based hub” to information and data  Provide access to structure-based “algorithms”  Let chemists contribute their own data  Allow the community to curate/correct data

3. www.chemspider.com

4. We’re Out to Answer Questions  Questions a chemist might ask…  What is the melting point of n-heptanol?  What is the chemical structure of Xanax?  Chemically, what is phenolphthalein?  What are the stereocenters of cholesterol?  Where can I find publications about xylene?  What are the different trade names for Ketoconazole?  What is the NMR spectrum of Aspirin?  What are the safety handling issues for Thymol Blue?

5. Search for a Chemical…by name

6. Available Information…  Linked to vendors, safety data, toxicity, metabolism

7. Available Information….

8. Search for a chemical…by structure Substructure search coming…

9. Crowdsourcing – Wikipedia definition  “Crowdsourcing is a distributed problem-solving and production model.  Problems are broadcast to an unknown group of solvers in the form of an open call for solutions. Users—also known as the crowd—typically form into online communities, and the crowd submits solutions.  The crowd also sorts through the solutions, finding the best ones.”

10. Annotating, Cleaning and Growing...  Almost 25 million chemicals from 400 diverse data sources  “Diverse” data sources…  High Quality through questionable to wrong  Rich content of Wikipedia links, YouTube videos and photographs to “Stub Records” containing “just a structure”  All records can be further enhanced…25 million compounds need annotation by the masses

11. ChemSpider Searching  Most chemists perform text-based searches first  To get the correct structure from a text-based search the name-structure association needs to be “correct” – should Viagra return sildenafil or sildenafil citrate?

12. Search “Vitamin H”

14. “Curate” Identifiers

17.  General curation activities  Remove incorrect names  Correct spellings  Remove names with/without stereo compared to the structure  Correct registry numbers and other numeric identifiers (Beilstein, EINECS etc)  Add multilingual names  Add alternative names

18. Crowdsourced “Annotations”  Registered Users can add  Descriptions/Syntheses/Commentaries  Links to PubMed articles  Links to articles via DOIs  Add spectral data  Add Crystallographic Information Files  Add photos  Add MP3 files  Add Videos

20. Spectra Linked

22. Web Services

23. www.SpectralGame.com www.SpectralGame.com http://www.jcheminf.com/content/1/1/9

24. Spectral Game

25. Increasing Complexity

26. Reactions and ChemSpider  ChemSpider intends to be a high-quality source of structure-based information  What about chemical reactions?

27. ChemSpider SyntheticPages

29. Submission process  Register as a user  Use the Submit button and fill in the fields…

30. Submission Process  Submissions reviewed by editorial board  Published as is or comments sent to author  Online Peer Review process  Data supported include web movies, images, live spectra etc.

31. Community crowdsourcing and social networking  Community crowdsourcing and social networking is helping to build a quality online resource for chemists  Community provides and/or deposits data  Community curation, feedback, annotation  Social networking tools keep the community engaged and connected – the latest web design was voted for on a blog  The path is working and we will continue to optimize

32. ChemSpider demos and training  ChemSpider demos at booth 301: Royal Society of Chemistry  Hands-on ChemSpider Training Room: Room 102B Location: Boston Convention Center Date: Tuesday 24 th August Time: 3:30-6pm

33. Thank you antony.williams@chemspider.com Twitter: ChemSpiderman www.chemspider.com/blog SLIDES: www.slideshare.net/AntonyWilliams SLIDES: www.slideshare.net/AntonyWilliams