Supporting the exploding dimensions
of the chemical sciences via global
networking
Valery Tkachenko, Antony Williams, Serg...
Maps…
Dimensions and complexity of science
RSC Archive – since 1841
Handling complex content
What’s the
structure?
What’s the
structure?
Are they in
our file?
Are they in
our file?
What’s
si...
Crowdsourcing and AltMetrics
RSC/Rewards and Recognition
Congratulations! Your 1st CSSP
article has been published.
Philosopher Lao Tzu said “A
journey...
Machine learning
Technical view - unification
Micro-article
Compounds
Reaction
Analytical Data
Text and References
Thesis abstract
RSC Databases
RSC Compounds
RSC Reactions
RSC Spectra
RSC Crystals
RSC Polymers
RSC Materials
RSC Assays
RSC Algorithms
RS...
Input pipeline
Output pipeline
Compounds domain
Chemistry Validation and Standardization
Platform
Chemistry Validation and Standardization
Platform
Reactions domain
Reactions domain
• ChemSpider Synthetic Pages
• Methods in Organic Synthesis
• Catalysts and Catalyzed Reactions
• USPTO
Reactions domain
Analytical data domain
Crystallography domain
Federated linked system
APIs, endpoints and widgets
Share in a “proper way”
Standards
Who is involved?
29 partners
The PharmaSea Website
Extending PharmaSea Site
• PharmaSea website will be extended
• Spectral data handling: Support Dereplication
National Chemistry Database
OSDD
New Repository Architecture
doi: 10.1007/s10822-014-9784-5
Federated repositories
• Privacy
• Security
• Authenticity
• Safety
• Deployment
• Access
• Etc
International collaboration - MSU
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...
N
N
O O
R1
R4
R2
R3
7
5
1
Thank you
Email: tkachenkov@rsc.org
Slides: http://www.slideshare.net/valerytkachenko16
Supporting the exploding dimensions of the chemical sciences via global networking
Supporting the exploding dimensions of the chemical sciences via global networking
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Supporting the exploding dimensions of the chemical sciences via global networking

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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.

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  • That’s the world we live in
  • What about science and chemistry in particular?
  • What data publishers have and how they manage with the challenges of the time?
  • Data curation as a necessary step in data sharing process
  • Using data
  • Typical example(s) of laboratory data entry. Add Will Dichtel’s image here?
  • Change to add more database, rearrange
  • Information typically associated with reactions
  • ISO 11238
  • Supporting the exploding dimensions of the chemical sciences via global networking

    1. 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
    2. 2. Maps…
    3. 3. Dimensions and complexity of science
    4. 4. RSC Archive – since 1841
    5. 5. 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?
    6. 6. Crowdsourcing and AltMetrics
    7. 7. 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.
    8. 8. Machine learning
    9. 9. Technical view - unification
    10. 10. Micro-article Compounds Reaction Analytical Data Text and References
    11. 11. Thesis abstract
    12. 12. RSC Databases RSC Compounds RSC Reactions RSC Spectra RSC Crystals RSC Polymers RSC Materials RSC Assays RSC Algorithms RSC Models …and on…
    13. 13. Input pipeline
    14. 14. Output pipeline
    15. 15. Compounds domain
    16. 16. Chemistry Validation and Standardization Platform
    17. 17. Chemistry Validation and Standardization Platform
    18. 18. Reactions domain
    19. 19. Reactions domain • ChemSpider Synthetic Pages • Methods in Organic Synthesis • Catalysts and Catalyzed Reactions • USPTO
    20. 20. Reactions domain
    21. 21. Analytical data domain
    22. 22. Crystallography domain
    23. 23. Federated linked system
    24. 24. APIs, endpoints and widgets
    25. 25. Share in a “proper way”
    26. 26. Standards
    27. 27. Who is involved? 29 partners
    28. 28. The PharmaSea Website
    29. 29. Extending PharmaSea Site • PharmaSea website will be extended • Spectral data handling: Support Dereplication
    30. 30. National Chemistry Database
    31. 31. OSDD
    32. 32. New Repository Architecture doi: 10.1007/s10822-014-9784-5
    33. 33. Federated repositories • Privacy • Security • Authenticity • Safety • Deployment • Access • Etc
    34. 34. International collaboration - MSU
    35. 35. 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
    36. 36. N N O O R1 R4 R2 R3 7 5 1
    37. 37. Thank you Email: tkachenkov@rsc.org Slides: http://www.slideshare.net/valerytkachenko16

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