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


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

  1. 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
  2. Outline The world we live in Pillars of the world ChemSpider as a semantic web system Example of federated semantic web system
  3. 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
  4. 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)
  5. Chemistry on the Internet
  6. 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?
  7. Scientific data complexity
  8. Chemical data complexity
  9. ChemCloud
  10. 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
  11. ChemSpider UI Filters APIsData BPF (distributed computing)
  12. Deposition System
  13. ChemSpider UI Filters APIsData BPF (distributed computing)
  14. Validation and Standardization
  15. ChemSpider UI Filters APIsData BPF (distributed computing)
  16. User Interface Web Mobile GUI components
  17. JS Components
  18. Google Search
  19. UI Filters APIsData BPF (distributed computing)
  20. APIs SOAP  Traditional web services REST/JSON  Used in JS applications RDF  Exchange format for semantic web SPARQL  Query language
  21. 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
  22. Acknowledgements RSC Cheminformatics group Open PHACTS consortium Software: GGA Software, ACD/Labs, Scilligence, OpenEye, Accelrys, ChemDoodle, ChemAxon, Dotmatics, OpenBabel, Jmol, JSpecView,
  23. Thank youEmail: tkachenkov@rsc.orgBlog: