The internet continues to offer increased access to chemistry data that may be of value to scientists interested in populating systems containing reference toxicology data as well as to provide data for the development of predictive models. This presentation will give an overview of some of the various sources of data available via the internet, provide an overview of some of the challenges associated with gathering high-quality data and discuss methods by which to mesh together disparate data sources.

1. Sourcing High-Quality Online Data Resources for Computational Toxicology Antony Williams Bio-IT World, Current Methods for Computational Toxicology and Chemogenomics

7. Melting Point of DMT

9. Where can we find data online?

12. Toxicology Data

15. www.chemspider.com

16. Search for a Chemical

19. Dialects describing chemicals

20. What is the Structure of Vitamin K?

22. What is the Structure of Vitamin K1?

23. What is the Structure of Vitamin K1?

24. CAS’s Common Chemistry

25. Wikipedia

28. ChEBI – Manual Curation

31. PubChem

36. The FDA’s DailyMed

37. Structures on DailyMed

38. Lack of Stereochemisty

39. Incorrect Structures

40. Wow!

44. Vytorin: Ezetimibe/Simvastatin

45. Vytorin: Ezetimibe/Simvastatin

46. Vytorin: Ezetimibe/Simvastatin

47. Vytorin: Ezetimibe/Simvastatin

48. Vytorin: Ezetimibe/Simvastatin

49. Symbicort: Budesonide + Formoterol

50. Symbicort: Budesonide + Formoterol ChemIDPlus Wikipedia

51. DrugBank: Search Symbicort…

53. Taxol: Paclitaxel 44 structures

54. Taxol: Paclitaxel Bioassay Data

57. Drug Name Generic Name ChEBI ChemSpider CAS Com. Chem ChemIDPlus DailyMed DrugBank PubChem Wikipedia Spiriva Tiotropium Bromide No Hits  No Hits    4/0  Depakote Valproate semisodium        No Structure Basen Voglibose   No Hits  No Hits  2/1  Symbicort 1) Budesonide       8/1  Symbicort 2) Formoterol WRONG  No Hits    6/1  Vytorin 1) Ezetimibe   No Hits      Vytorin 2) Simvastatin       2/1  Taxol Paclitaxel       44/1  Thalidomid Thalidomide No Hits        Zocor Simvastatin       2/1  Crestor Rosuvastatin   No Hits    2/1 

62. Exposing Data for Semantic Web…

64. Thank you Email: williamsa@rsc.org Twitter: ChemConnector Blog: www.chemspider.com/blog Personal Blog: www.chemconnector.com SLIDES: www.slideshare.net/AntonyWilliams