rsc chemspider science commons symposium pacific northwest #scspn
DESCRIPTION
These are the slides I will be giving here at the Science Commons Symposium Pacific Northwest at the Microsoft Campus here in Redmond in about 5 minutes timeTRANSCRIPT
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ChemSpider: Collecting and Curating the World’s Chemistry with the Community
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A Pragmatic Vision
“Build a Structure Centric Community”
December 2006 – A hobby project initiated to connect chemistry on the web
Integrate chemical structure data on the web Create a “structure-based hub” to information and
data Provide access to structure-based “algorithms” Let chemists contribute their own data Allow the community to curate/correct data
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Where is chemistry online? Encyclopedic articles (Wikipedia) Chemical vendor databases Metabolic pathway databases Property databases Patents with chemical structures Drug Discovery data Scientific publications Compound aggregators Blogs/Wikis and Open Notebook Science
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Chemistry on the Internet TODAY
Chemistry searches are generally limited to text-based searches across the internet
Data are dirty: sorting the wheat from the chaff. Who can you trust?
Too many searches required to resource data
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media.obsessable.com
As few interfaces as possible
What do humans want?
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Chemistry on the Internet FUTURE The semantic web for chemistry is in place Crowdsourced contributions are commonplace Chemists will search by structure/substructure Chemistry articles indexed and searchable Reduced number of searches to find data Data are integrated – compounds, vendors,
syntheses, data, publications and patents A world of Open Access and Open Data
Classical business models will have to morph
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Getting it done
March 2007 – A beta system opened online One purchased computer, two home-built Seeded with 10.5 million structures Structure/substructure searching
June 2007 A curating layer to flag data A deposition interface to add to the data
And so it continued….
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ChemSpider Searches
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Search Cholesterol
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Search Cholesterol
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Search Cholesterol
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Search Cholesterol
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Search Cholesterol
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Linked across the internet
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Kyoto Encyclopedia of Genes and Genomes
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Links to Patents based on structure
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Articles Linked
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ChemSpider Complex Searches
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Link off a structure in ChemSpider
Chemical suppliers Other publications Analytical Data Related Reactions Wikipedia Patents “Everything”
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Answering Questions for Chemists Questions a chemist might ask…
What is the melting point of n-butanol? 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?
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What is a compound?
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ChemSpider is a structure-centric hub
ChemSpider aggregates and links out across the internet
Data aggregate based on “structures and links”
What defines a chemical compound?
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Linked Data on the Web
Taken from: Rafael Sidis’ Blog
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Where Would You look? What Do You Trust?
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Question Everything online: www.dhmo.org
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Di-Hydrogen Monoxide
2H
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Di-Hydrogen Monoxide
2H + 1O
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Di-Hydrogen Monoxide
H2O
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Di-Hydrogen Monoxide
H2OWater
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It’s all on Wikipedia…
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Chemistry on The Internet Is Messy
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It’s Methane…
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What’s Methane?
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What’s Methane?
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What ELSE is Methane???
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PubChem
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Chemistry is REALLY Messy
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Vancomycin
Who will curate?
How would you clean such a large dataset?
Assertions!!!
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Vancomycin on ChemSpider 1 compound – 3 days
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The EXPERTS must get it right?!
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Wikipedia, C&E News, PubChem C&E News (from ACS)
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The InChI Identifier
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Multiple Layers
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InChIStrings Hash to InChIKeys
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InChIs for Taxol
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InChIKeys for Taxol
DrugBank: RCINICONZNJXQF-CLDWUXIMDD ChEBI: RCINICONZNJXQF-GXKQXQCDDN Wikipedia: RCINICONZNJXQF-MZXODVADBJ
ChEBI and Wikipedia are the SAME structure
Drugbank is a DIFFERENT structure – ONE stereocenter
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Does one stereocenter matter?
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Does one stereocenter matter?
Distaval, Talimol, Nibrol, Sedimide, Quietoplex, Contergan, Neurosedyn, and Softenon
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Does one stereocenter matter?
Distaval, Talimol, Nibrol, Sedimide, Quietoplex, Contergan, Neurosedyn, and Softenon
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Assertion and Chemical Entities
Who says what Taxol is?
What is the “timeline” for a molecule?
How do we clean up the Public data?
The Quality source is Chemical Abstracts Service…
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Vancomycin – Search the Internet
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Full Molecule Search: 4 Hits
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Full Skeleton Search: 104 Hits
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The InChI “Resolver”
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Citizen Scientists
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Crowd-sourcing Chemistry Curation
Crowd-sourced curation: identify/tag errors, edit names, synonyms, identify records to deprecate
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Building a Structure Centric Community for Chemists
Multi-level Curation and Approval
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Citizens as Data Sources
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Semantic Markup: Project Prospect
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Entity-Extraction, Mark-up, Annotate
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Success Depends on Dictionaries
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ChemMantis and CJOC
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Name-Structure Pairs
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Species – linked to Wikipedia
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Semantic Linking of Structures
What would you want to link off a structure? Chemical suppliers Other publications Analytical Data Related Reactions Wikipedia Patents “Everything”
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ChemSpider Everywhere : Embed
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ChemSpider Everywhere: Spectral Game
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ChemSpider EverywhereCrowdsourced Curation of Spectra
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ChemSpider Everywhere:What do computers want?
Web services
flickr.com/photos/microcosmos
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ChemSpider Everywhere
Linked from Wikipedia and many Public Databases
Linked from Open Notebook Science sites
Linked from Blogs using Structure/Spectra EMBED
Integrated into structure drawing packages
Integrated to software offerings from Thermo, Waters, Agilent, Bruker
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ChemSpider Everywhere: ChemMobi
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There will always be gaps...
What ChemSpider does not deal with, yet...
Materials Minerals Polymers Biological macromolecules
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Open Source, Access and Data
ChemSpider is NOT Open Source but we do use Open Source components (OpenBabel, JSpecView, Jmol). Thanks Microsoft!
ChemSpider is not an “Open Access Database” – it’s a “free access” resource
We do not assume copyright. Rights to the data and the creative works remain with the depositor
Is ChemSpider “Open Data”?
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Open Data?
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Who declares data as Open? Data licensing is very interesting and can spark
“interesting” conversations. Opinions differ: Are images data? Are assertions data? What on a ChemSpider record is data? Is PubChem or PubMed Open Data?
We allow people to declare their data as Open and add an Open Data button at upload
A lot of data on ChemSpider are free but not Open Pragmatism: Our focus is a community resource
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Conclusions: ChemSpider Today ChemSpider is an established community resource
>23 million compounds from >300 data sources About 7000 unique users per day and up to ½ million
transactions per day A crowdsourced deposition and curation platform Grows daily – more depositions, more links, more data Web services provider
Linked to commercial and open source software Supporting analytical companies: Agilent, Thermo, Waters, Bruker Serving ONS, providing games to students, ChemSpidey robot
A publishing platform for the community
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ChemSpider Tomorrow
Continue the curation effort and keep cleaning
Finish depositions – millions left to deposit
Integrate RSC content – a massive archive!
Integrate RSC publishing workflows and databases
Enable the semantic web for chemistry
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Acknowledgments Royal Society of Chemistry Valery Tkachenko and Sergey Shevelev Commercial Software: Microsoft, Advanced
Chemistry Development, OpenEye and Symyx Open Source Software: Jmol, OpenBabel,
JSpecView JC Bradley, Andrew Lang – The Spectral Game
and Open Notebook Science integration The “Crowd” of curators 306 Data Source providers SyntheticPages.org
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Thank you
[email protected]: ChemSpidermanwww.chemspider.com/blogSLIDES: www.slideshare.net/AntonyWilliams