supporting the exploding dimensions of the chemical sciences via global networking

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

O

t-BuO

OMeN

O

MeO

NO

O

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

Thank you

Email: tkachenkov@rsc.org

Slides: http://www.slideshare.net/valerytkachenko16