6. Why not Index the web of chemistry?
Build a search engine for chemistry
Index all public domain chemicals and link
Build a structure searchable web
Crowdsource new chemistry from the community
Crowdsource curation and annotation
9. Answering Real Questions
Questions a chemist might ask…
What is the melting point of n-heptanol?
What is the chemical structure of Xanax?
Chemically, what is phenolphthalein?
What are the stereocenters of cholesterol?
Where can I find publications about xylene?
What are the different trade names for Ketoconazole?
What is the NMR spectrum of Aspirin?
What are the safety handling issues for Thymol Blue?
10. The World of Online Chemistry
Safety data
Toxicity data
Blogs and Wikis
Property databases
Experimental results
Scientific publications
Compound aggregators
Open Notebook Science
Metabolic pathway databases
Encyclopedic articles (Wikipedia)
14. Why RSC acquired ChemSpider
Commitment to serve the community
Bring cheminformatics expertise in-house
Add additional data to publications
Potential freemium model – web services, data
Because data is critical to science
17. Data has value, is Free, is Open
Data cannot be copyrighted. A particular
expression of data, such as a chart or table in a
publication, can be.
Data licensing is being dealt with and openness
encouraged
Research data mandates are starting…
Who will manage the integration and curation
and keep the access FREE!
21. Tell me more…but…
Where can I find the electronic structure?
Papers/Patents about Yohimbine?
What are the side effects of Yohimbine?
Where can I order Yohimbine?
What are the physicochemical properties?
What are the associated metabolic pathways?
Different synonyms of Yohimbine?
Are there side effects with Yohimbine?
ChemSpider links all of this information and more
27. And so are…
Chemical vendors
Safety and Toxicity information
Experimental and Predicted properties
Analytical data
Images and Movies
And all for free…
31. The world can take and contribute
Scientists can deposit their data
They can annotate and curate
They can download data
They can embed data in the social network
They can integrate and connect
34. Integrate to instruments and software
Primary analytical instrumentation vendors integrate
Agilent, Bruker, Thermo, Waters
Cheminformatics vendors link to ChemSpider
Accelrys, ACD/Labs, ChemAxon, iChemLabs
35. Publications are a summary of work
Scientific publications are a summary of work
Is all work reported?
How much science is lost to pruning?
What of value sits in notebooks and is lost?
How much data is lost?
How many compounds never reported?
How many syntheses fail or succeed?
How many characterization measurements?
39. ONE example – data for life sciences
IP?
What’s the
structure?
Are they in
our file?
What’s
similar?
What’s the
Pharmacology target?
data?
Known
Pathways?
Competitors?
Working On
Connections Now?
to disease?
Expressed in
right cell type?
40. Crowdsourcing across drug discovery
Open PHACTS : partnership between European
Community and European Pharma Companies
22 partners, 8 pharmaceutical companies, 3
biotechs working together for 3 years
Freely accessible for knowledge discovery and
verification.
Data on chemistry and biology
Pharmacological profiles
Proprietary and public data sources.
45. So what’s the business model?
Decisions are based on data
Publications encapsulate, reference and link data
More data is free and open. More services and
APIS allow access – free or for fee. Ask Google
The large-scale licensed content business model
is at risk without interfaces to integrate and mine
46. Acknowledgments
The RSC ChemSpider team
Our users, our depositors, our curators
GGA Software Services, OpenEye, ACD/Labs
and a lot of Open Source code!
And Al Gore for supporting the internet
http://
en.wikipedia.org/wiki/Al_Gore_and_information_techn