RSC|ChemSpider is one of the world’s largest online resources for chemistry related data and services. Developed with the intention of delivering access to structure-based chemistry data via the internet the ChemSpider platform hosts over 26 million unique chemical compounds aggregated from over 400 data sources and provides an environment for the community to both annotate and curate these existing data as well as deposit new data to the system. The search system delivers flexible querying capabilities together with links to external sites for publication and patent data. ChemSpider has spawned a number of projects include ChemSpider SyntheticPages for hosting openly peer-reviewed chemical synthesis articles. This presentation will review the present capabilities of the ChemSpider system providing direct examples of how to use the system to source high quality data of value to pharmaceutical companies. We will discuss some of the challenges associated with validating data quality, examine how ChemSpider is a part of the semantic web for chemistry and investigate approaches to using ChemSpider integrated to analytical instrumentation.

1. Improving Online Chemistry – One Structure at a Time Antony Williams AstraZeneca, February 10 th 2012

2. We Have …Too Much Data!!!

3. It is so difficult to navigate… What’s the structure? Are they in our file? What’s similar? What’s the target? Pharmacology data? Known Pathways? Working On Now? Connections to disease? Expressed in right cell type? Competitors? IP?

4. Pharma Information..and the web… Literature Patents News Pipeline SAR CSRs Safety In vivo Etc

6. PubChem

7. ChEMBL

8. Collaborative Knowledge Management

12. RSC’s ChemSpider

15. Available Information….

18. Spectra

19. Data on the Web

23. The Structure of Vitamin K?

25. The Structure of Vitamin K1?

26. What is the Structure of Vitamin K1?

27. CAS’s Common Chemistry

28. Wikipedia

31. ChEBI – Manual Curation

36. What’s Methane?

37. What’s Methane?

38. What ELSE is Methane???

40. EPA’s DailyMed

41. EPA’s DailyMed

42. EPA’s DailyMed

43. With Great Fanfare…

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

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

47. Openness and Quality Issues Williams and Ekins, DDT, 16: 747-750 (2011) Science Translational Medicine 2011

49. The EXPERTS must get it right?!

53. Stop Whining – Fix it

55. Search “Vitamin H”

56. “ Curate” Identifiers

57. “ Curate” Identifiers

58. “ Curate” Identifiers

59. Standards : Structure Standardization

60. Standards : Structure Standardization

61. Standards : Structure Standardization

63. The InChI Identifier

64. Multiple Layers

65. InChIStrings Hash to InChIKeys

66. Vancomycin – Search the Internet

67. Vancomycin Search Molecular SKELETON Search Full Molecule

68. Full Skeleton Search: 104 Hits

69. Full Molecule Search: 4 Hits

72. Antony Williams vs Identifiers Passport ID Dad, Tony, others SSN Green Card License 5 email addresses ChemSpiderman (blog, Twitter account, Facebook, Friendfeed) OpenID … .

75. The Final Search Strategy

76. All Those Names, One Structure

77. Curated Dictionaries Matter

78. Success Depends on Dictionaries

80. I want to know about “Vincristine” If all algorithms work then everything on the page is correct by default except the name-structure relationship!

81. Vincristine: Identifiers and Properties

82. Vincristine: Patents Linked by Name

83. Vincristine: Articles Linked by Name

85. Mass Spec Analysis

86. ChemSpider Interface

88. Tinuvin 328

89. Position sorted by references

90. Position 1 only

91. Web Services

93. ChemSpider Everywhere : Embed

94. ChemSpider Everywhere: Spectral Game

95. ChemSpider Everywhere Crowdsourced Curation of Spectra

96. ChemSpider Everywhere : ChemMobi

97. Structure Database Lookup

98. ChemSpider Resources for Chemistry

99. It is so difficult to navigate… What’s the structure? Are they in our file? What’s similar? What’s the target? Pharmacology data? Known Pathways? Working On Now? Connections to disease? Expressed in right cell type? Competitors? IP?

102. The Future Commercial Software Pre-competitive Data Open Science Open Data Publishers Educators Open Databases Chemical Vendors Small organic molecules Undefined materials Organometallics Nanomaterials Polymers Minerals Particle bound Links to Biologicals Internet Data

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