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Short Overview of ChemSPider at Drexel University
Short Overview of ChemSPider at Drexel University
Short Overview of ChemSPider at Drexel University
Short Overview of ChemSPider at Drexel University
Short Overview of ChemSPider at Drexel University
Short Overview of ChemSPider at Drexel University
Short Overview of ChemSPider at Drexel University
Short Overview of ChemSPider at Drexel University
Short Overview of ChemSPider at Drexel University
Short Overview of ChemSPider at Drexel University
Short Overview of ChemSPider at Drexel University
Short Overview of ChemSPider at Drexel University
Short Overview of ChemSPider at Drexel University
Short Overview of ChemSPider at Drexel University
Short Overview of ChemSPider at Drexel University
Short Overview of ChemSPider at Drexel University
Short Overview of ChemSPider at Drexel University
Short Overview of ChemSPider at Drexel University
Short Overview of ChemSPider at Drexel University
Short Overview of ChemSPider at Drexel University
Short Overview of ChemSPider at Drexel University
Short Overview of ChemSPider at Drexel University
Short Overview of ChemSPider at Drexel University
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Short Overview of ChemSPider at Drexel University

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This presentation was written to deliver before the live overview of CHemSPider. The live presentation is captured here on video: …

This presentation was written to deliver before the live overview of CHemSPider. The live presentation is captured here on video: http://www.chemspider.com/blog/my-full-presentation-at-drexel-university.html

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Transcript

  • 1. ChemSpider – Building a Structure Centric Community for Chemists Antony Williams Drexel University August 2008
  • 2. ChemSpider Data <ul><li>The database PRESENTLY contains > 21.5 million compounds obtained from </li></ul><ul><ul><li>Chemical vendors </li></ul></ul><ul><ul><li>Publishers </li></ul></ul><ul><ul><li>Commercial Database Vendors </li></ul></ul><ul><ul><li>US and international patents </li></ul></ul><ul><ul><li>Structure aggregators </li></ul></ul><ul><ul><li>Scraped from websites </li></ul></ul><ul><ul><li>Deposited by users </li></ul></ul>
  • 3. Common Questions Asked of Chemspider <ul><li>What is the structure of “insert name”? </li></ul><ul><li>What is the name of “insert structure”? </li></ul><ul><li>Where can I find information about “insert name”? </li></ul><ul><li>Where can I buy some “insert name” </li></ul><ul><li>Where can I find more information about “insert name” </li></ul><ul><li>What is the “insert property” of “insert name” </li></ul>
  • 4. Tell me about Xanax..
  • 5. Tell me about Xanax
  • 6. Balloon Call-Out Assistant
  • 7. Links to KEGG
  • 8. Wikipedia
  • 9. Multiple Journal Articles
  • 10. What’s it called???
  • 11. LogP? LogD? PSA?
  • 12. Toxicity/Safety Information
  • 13. Prediction for Structures NOT on ChemSpider
  • 14. Real time prediction – free of charge
  • 15. Search Open Access Journals – ChemSpider
  • 16. Open Access Literature Searching
  • 17. What is ChemSpider now? <ul><li>A chemistry search engine </li></ul><ul><li>Allows text-searching of ca. 500,000 open access chemistry articles from over a dozen publishers </li></ul><ul><li>Online Physchem Prediction </li></ul><ul><li>Web-services for searching and integration </li></ul><ul><li>A platform for depositing and curating data </li></ul>
  • 18. A Question… <ul><li>Is there enough novel chemistry on ChemSpider to be indexed? </li></ul><ul><ul><li>Novel fully characterized compounds are deposited on ChemSpider on a weekly basis. </li></ul></ul><ul><li>Can ChemSpider host Open Notebook Science efforts? </li></ul><ul><ul><li>System presently hosts ONS efforts but needs to switch workflow from structure-centric to sample-centric </li></ul></ul><ul><ul><li>Nevertheless… </li></ul></ul>
  • 19. UsefulChem Open Notebook Science
  • 20. UsefulChem Open Notebook Science
  • 21. UsefulChem Open Notebook Science
  • 22. UsefulChem Open Notebook Science
  • 23. Hands On Tutorial

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