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    ChemSpider compound database as one of the pillars of a semantic web for … ChemSpider compound database as one of the pillars of a semantic web for … Presentation Transcript

    • ChemSpider compound database as one of the pillars of a semantic web for chemistry of the pillars of a Valery Tkachenko, Antony J Williams, Ken Karapetyan, Colin Batchelor, Jon Steele, Aileen Day and David Sharpe ACS Philly August 2012
    • Outline The world we live in Pillars of the world ChemSpider as a semantic web system Example of federated semantic web system
    • The World we live in Internet World  ~20 years of WWW and inflationary expansion  Web 2.0 Connected World  Social Networks  Mobile Communications  Internet TV Big Data World  Semantic content  New Interfaces
    • Pillars of the World Data is King  New data model approach: SQL  NoSQL  Inflow of data  Structured data Search and Navigation  Search by all domain specific information  Navigate inside and link out Cloud  Data and code are distributed and self-sustained  Federated systems take precedence over standalone solutions Interfaces  Sophisticated HCI (human computer interface)  Pervasive M2M (machine to machine)
    • Chemistry on the Internet
    • What’s wrong?!?! Is science (and chemistry in particular) so miserable in the world we live in? Or too obscure and complex to be easily presented? Or scientists are rather conservative beasts?
    • Scientific data complexity
    • Chemical data complexity
    • ChemCloud
    • ChemSpider Database of small organic molecules  Properties  Names and synonyms  Spectra Contribute in an easy way  New data depositions  Existing data curations Search engine for chemistry  Search a chemical by a, b, c  Cluster and navigate relationships Extensive infrastructure  Computer farm  Components Standard interfaces  SOAP  REST  JSON
    • ChemSpider UI Filters APIsData BPF (distributed computing)
    • Deposition System
    • ChemSpider UI Filters APIsData BPF (distributed computing)
    • Validation and Standardization
    • ChemSpider UI Filters APIsData BPF (distributed computing)
    • User Interface Web Mobile GUI components
    • JS Components
    • Google Search
    • UI Filters APIsData BPF (distributed computing)
    • APIs SOAP  Traditional web services REST/JSON  Used in JS applications RDF  Exchange format for semantic web SPARQL  Query language
    • OpenPHACTS Open PHACTS is an Innovative Medicines Initiative (IMI) – 3 years project To reduce the barriers to drug discovery in industry, academia and for small businesses To build an open platform, integrating chemistry and biology data from public domain resources Open Standards, Open Data and Open Source
    • Acknowledgements RSC Cheminformatics group Open PHACTS consortium Software: GGA Software, ACD/Labs, Scilligence, OpenEye, Accelrys, ChemDoodle, ChemAxon, Dotmatics, OpenBabel, Jmol, JSpecView,
    • Thank youEmail: tkachenkov@rsc.orgBlog: www.chemspider.com/blogSLIDES:http://www.slideshare.net/valerytkachenko16