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: http://www.chemspider.com/blog/my-full-presentation-at-drexel-university.html

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Short Overview of ChemSPider at Drexel University

  1. 1. ChemSpider – Building a Structure Centric Community for Chemists Antony Williams Drexel University August 2008
  2. 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. 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. 4. Tell me about Xanax..
  5. 5. Tell me about Xanax
  6. 6. Balloon Call-Out Assistant
  7. 7. Links to KEGG
  8. 8. Wikipedia
  9. 9. Multiple Journal Articles
  10. 10. What’s it called???
  11. 11. LogP? LogD? PSA?
  12. 12. Toxicity/Safety Information
  13. 13. Prediction for Structures NOT on ChemSpider
  14. 14. Real time prediction – free of charge
  15. 15. Search Open Access Journals – ChemSpider
  16. 16. Open Access Literature Searching
  17. 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. 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. 19. UsefulChem Open Notebook Science
  20. 20. UsefulChem Open Notebook Science
  21. 21. UsefulChem Open Notebook Science
  22. 22. UsefulChem Open Notebook Science
  23. 23. Hands On Tutorial

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