The internet now offers access to a myriad of online resources that can be of value to chemists working in the Life Sciences. While finding information online is, in many cases, a simple search away, the accuracy and validity of the associated data and information should be questioned. As more databases and resources are introduced online, and commonly not integrated to other resources, a scientist must perform multiple searches and then undertake the task of meshing and merging data. ChemSpider is a freely accessible online database that has taken on the challenge of meshing together distributed resources across the internet to provide a structure-based hub. It is a crowdsourcing environment hosting over 26 million unique compounds linked out to over 400 data sources. With well defined programming interfaces for integration ChemSpider has been integrated to many commercial and open software packages and is presently serving as the chemistry foundation for the IMI Open PHACTS project.

1. ChemSpider – Integrating and Curating Internet-Based Chemistry Resources to Serve Life Scientists Antony Williams PharmSciFair, July 2011

4. Where can we find data online?

6. What is the Structure of Vitamin K1?

7. What is the Structure of Vitamin K1?

8. CAS’s Common Chemistry

9. Wikipedia

12. ChEBI – Manual Curation

15. PubChem

20. The FDA’s DailyMed

21. Structures on DailyMed

22. Lack of Stereochemisty

23. Incorrect Structures

25. PDSP Structures – Canonical SMILES Is Stereochemistry important???!!!

26. What’s Methane?

27. What’s Methane?

28. What ELSE is Methane???

29. Build Models with GOOD DATA!

36. Vytorin: Ezetimibe/Simvastatin

37. Vytorin: Ezetimibe/Simvastatin

38. Vytorin: Ezetimibe/Simvastatin

39. Vytorin: Ezetimibe/Simvastatin

40. Vytorin: Ezetimibe/Simvastatin

41. Taxol: Paclitaxel 44 structures

42. 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 

45. www.chemspider.com

47. Search for a Chemical…by name

50. Available Information….

52. Structure and substructure searches

56. With Great Fanfare…also costs…

57. NPC Browser http://tripod.nih.gov/npc/

58. Curation required

59. Curation required

60. My favorite

61. Neomycin

64. Search “Vitamin H”

65. “ Curate” Identifiers

66. “ Curate” Identifiers

67. “ Curate” Identifiers

68. Crowd-sourcing Chemistry Curation

70. ChemSpider SyntheticPages

71. Why Curated Dictionaries Matter

72. Nature Chemistry

73. Success Depends on Dictionaries

75. The InChI Identifier

76. Multiple Layers

77. InChIStrings Hash to InChIKeys

78. Vancomycin – Search the Internet

79. Full Skeleton Search: 104 Hits

80. Full Molecule Search: 4 Hits

81. OpenTox uses InChIs

83. Continuous changes..June 2011 USANS

85. The Future: Open PHACTS

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