ChemSpider is an online database of over 20 million chemical structures assembled from well over a hundred data sources including chemical and screening library vendors, publicly accessible databases and resources, commercial databases and Open Access literature articles. Such a public resource provides a rich source of ligands for the purpose of virtual screening experiments. These can take many forms. This work will present results from two specific types of studies: 1) Quantitative Structure Activity Relationship (QSAR) based analyses and 2) In-silico docking into protein receptor sites. We will review results from the application of both approaches to a number of specific examples. QSAR analyses utilizing the ChemModLab environment for assessing quantitative structure-activity relationships will and screening using a molecular surface descriptor model.

1. Can a free access structure-centric community for chemists benefit drug discovery? Antony Williams ACS Philadelphia 2008

4. Tell me about Xanax..

5. Tell me about Xanax

6. Balloon Call-Out Assistant

7. Links to KEGG

8. MeSH

9. Wikipedia

10. Multiple Journal Articles

11. What’s it called???

12. LogP? LogD? PSA?

13. EPISuite Predictions & Experimental Data

15. Toxicity/Safety Information

16. Prediction for Structures NOT on ChemSpider

17. Real time prediction – free of charge

18. Search Open Access Journals – ChemSpider

19. Open Access Literature Searching

22. ChemSpider as a “Property Database”

23. ChemSpider as a “Property Database”

24. ChemSpider as a “Ligand Database”

28. LASSO Descriptors on ChemSpider

30. LASSO Searching Method 2

34. General Trends?

37. What if….

39. UsefulChem Open Notebook Science

40. UsefulChem Open Notebook Science

41. UsefulChem Open Notebook Science

42. UsefulChem Open Notebook Science