The Royal Society of Chemistry is building is a comprehensive federated platform for chemical informatics in a Big Research Data world. The resulting platform is a blend of social, informatics and knowledge components which itself produces new dimensions in the chemical sciences to support activities such as Open Innovation and sharing of data. The platform itself would be isolated and insular unless a broad collaboration between societies, industry and universities is created in a federated and open way. In this presentation we will talk about one of these efforts, between RSC and Moscow State University, to facilitate the development, population and use of a global networking platform for the chemical sciences.

1. Supporting the exploding dimensions
of the chemical sciences via global
networking
Valery Tkachenko, Antony Williams, Sergey Vatsadze
ACS, 248th National Meeting
San Francisco, CA
August 11th
2014

3. Maps…

4. Dimensions and complexity of science

5. RSC Archive – since 1841

6. Handling complex content
What’s the
structure?
What’s the
structure?
Are they in
our file?
Are they in
our file?
What’s
similar?
What’s
similar?
What’s the
target?
What’s the
target?Pharmacology
data?
Pharmacology
data?
Known
Pathways?
Known
Pathways?
Working On
Now?
Working On
Now?Connections
to disease?
Connections
to disease?
Expressed in
right cell type?
Expressed in
right cell type?
Competitors?Competitors?
IP?IP?

7. Crowdsourcing and AltMetrics

8. RSC/Rewards and Recognition
Congratulations! Your 1st CSSP
article has been published.
Philosopher Lao Tzu said “A
journey of a thousand miles begins
with a single step”. In the same
way we hope that this will be the
first of many submissions that you
make to CSSP.
The First Step badge is
awarded when a user
submits (& has published)
their 1st
CSSP article.

9. Machine learning

10. Technical view - unification

11. Micro-article
Compounds
Reaction
Analytical Data
Text and References

12. Thesis abstract

13. RSC Databases
RSC Compounds
RSC Reactions
RSC Spectra
RSC Crystals
RSC Polymers
RSC Materials
RSC Assays
RSC Algorithms
RSC Models
…and on…

14. Input pipeline

15. Output pipeline

16. Compounds domain

17. Chemistry Validation and Standardization
Platform

18. Chemistry Validation and Standardization
Platform

19. Reactions domain

20. Reactions domain
• ChemSpider Synthetic Pages
• Methods in Organic Synthesis
• Catalysts and Catalyzed Reactions
• USPTO

21. Reactions domain

22. Analytical data domain

23. Crystallography domain

24. Federated linked system

25. APIs, endpoints and widgets

26. Share in a “proper way”

27. Standards

28. Who is involved?
29 partners

30. The PharmaSea Website

31. Extending PharmaSea Site
• PharmaSea website will be extended
• Spectral data handling: Support Dereplication

32. National Chemistry Database

33. OSDD

34. New Repository Architecture
doi: 10.1007/s10822-014-9784-5

35. Federated repositories
• Privacy
• Security
• Authenticity
• Safety
• Deployment
• Access
• Etc

36. International collaboration - MSU

37. N
H
O
O
t-BuO
OMe
N
O
MeO
N
O
O
OH
OMe
i) ii)
R1
R2
R2
R1
1
2
34
5
R1
R2
R3
iii)
N
O
O
N
H
OMe
N
N
O O N
N
iv) v)
R1
R2
R3
R4
R1
R4
R2
R3
R1
R4
R2
R3
7
5
1
1a-h (±)-2a-h (±)-3a-h
(±)-4a-l (±)-5a-l (±)-6a

38. N
N
O O
R1
R4
R2
R3
7
5
1

39. Thank you
Email: tkachenkov@rsc.org
Slides: http://www.slideshare.net/valerytkachenko16