supporting the exploding dimensions of the chemical sciences via global networking
DESCRIPTION
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.TRANSCRIPT
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
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 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?
Crowdsourcing and AltMetrics
RSC/Rewards and Recognition
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Machine learning
Technical view - unification
Micro-article
Compounds
Reaction
Analytical Data
Text and References
Thesis abstract
RSC Databases
RSC CompoundsRSC ReactionsRSC SpectraRSC CrystalsRSC PolymersRSC MaterialsRSC AssaysRSC AlgorithmsRSC Models…and on…
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 Architecturedoi: 10.1007/s10822-014-9784-5
Federated repositories
• Privacy
• Security
• Authenticity
• Safety
• Deployment
• Access
• Etc
International collaboration - MSU
NH
O
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OMeN
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MeO
NO
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OH
OMe
i) ii)
R1
R2
R2
R1
12
34
5
R1
R2
R3
iii)
NO
O
NH
OMe
N
N
O O N
N
iv) v)
R1
R2
R3
R4
R1
R4
R2
R3
R1
R4
R2
R3
75
1
1a-h (±)-2a-h (±)-3a-h
(±)-4a-l (±)-5a-l (±)-6a
N
N
O O
R1
R4
R2
R3
75
1
