ChemSpider – A Combination Platform of Free Chemistry Database, Free Prediction Engines and Crowdsourcing Environment

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ChemSpider is one of the premier online chemistry resources used by many tens of thousands of chemists around the world every day. Hosting almost 29 million unique chemical entities, sourced from over …

ChemSpider is one of the premier online chemistry resources used by many tens of thousands of chemists around the world every day. Hosting almost 29 million unique chemical entities, sourced from over 400 separate data sources, ChemSpider provides access to experimental and predicted data, links to patents and publications and uniquely offers the ability to deposit and share their own data online. With the intention of integrating and curating public chemistry resources for the community ChemSpider encourages participation from chemists around the world.

Integrated to Wikipedia, Google Patents, Google Books, Google Scholar and many other key online resources ChemSpider provides access to chemistry data and information that can serve you well in your studies and in your research. This training session will provide a hands on experience of how to use ChemSpider and will discuss how to deposit your own data to build a public presence as a scientists should you wish. We will also provide an overview of our various other projects including ChemSpider SyntheticPages, a micropublishing environment for publishing synthetic procedures, and ChemSpider Reactions, a database of hundreds of thousands of free synthetic procedures.

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  • 1. ChemSpider – A Combination Platform of FreeChemistry Database, Free Prediction Enginesand Crowdsourcing EnvironmentAntony WilliamsUniversity of Oregon, April 24th2013
  • 2. ChemSpider…. How many of you use ChemSpider already? ChemSpider…• Over 28 million compounds• Linked to 400 data sources• Linked to patents, publications, data, spectra…• You’ll hear more….
  • 3. An Overview• How many of you are frequent users?• How many of you are total novices?• How many of you are librarians? Chemists?Cheminformaticians?• What works well for you?• What doesn’t work well for you?• Your meeting. It will meander off targetaccording to your needs
  • 4. A Question : What’s your interest inPublic Compound DBs?• What public compound databases do you use?• What are you looking to find?• What proprietary databases do you presently use?• What do you trust?• Why are for-fee databases not enough?• What issues do you have with free chemistrydatabases/resources online?• What would the ideal solution provide????
  • 5. I want to know about “Vincristine”
  • 6. Vincristine: Identifiers andProperties
  • 7. Vincristine: Vendors and Sources
  • 8. Vincristine: Patents
  • 9. Vincristine: Articles
  • 10. CURATION Search “Vitamin H”
  • 11. “Curate” Identifiers
  • 12. “Curate” Identifiers
  • 13. “Curate” Identifiers
  • 14. The InChI Identifier
  • 15. Multiple Layers
  • 16. InChIStrings Hash to InChIKeys
  • 17. Vancomycin – Search the Internet
  • 18. VancomycinSearch MolecularSKELETONSearch Full Molecule
  • 19. ChemSpider Interface
  • 20. ChemSpider SyntheticPages• ChemSpider SyntheticPages• An online resource for synthetic procedures fromusers. A community sourced database• Public peer-review and feedback for syntheticprocedures• New articles every week being deposited
  • 21. ChemSpider SyntheticPages
  • 22. ChemSpider Everywhere : Embed
  • 23. ChemSpider Everywhere: Wikibox
  • 24. ChemSpider Everywhere: Spectral Game
  • 25. ChemSpider Mobile
  • 26. Where to for ChemSpider?• More databases coming online monthly – weadd data daily! Looking for new collections• ChemSpider is limited to “defined chemicals”. Nosupport for: Polymers, Minerals, Markushstructures
  • 27. Thank youEmail: williamsa@rsc.orgTwitter: @ChemConnectorPersonal Blog: www.chemconnector.comSLIDES: