Your SlideShare is downloading. ×
  • Like
Apps and approaches to mobilizing chemistry from the Royal Society of Chemistry
Upcoming SlideShare
Loading in...5
×

Thanks for flagging this SlideShare!

Oops! An error has occurred.

×

Now you can save presentations on your phone or tablet

Available for both IPhone and Android

Text the download link to your phone

Standard text messaging rates apply

Apps and approaches to mobilizing chemistry from the Royal Society of Chemistry

  • 1,986 views
Published

Mobilizing chemistry by delivering data and content from Royal Society of Chemistry resources has become an important component of our activities to increase accessibility. Content includes access to …

Mobilizing chemistry by delivering data and content from Royal Society of Chemistry resources has become an important component of our activities to increase accessibility. Content includes access to our publications, our magazine content and our chemistry databases. Mobile devices also allow us to deliver access to tools to support teaching, game-based learning, annotation and curation of data. This presentation will provide an overview of our varied activities in enhancing access to chemistry related data and materials. This will include providing data feeds associated with RSC graphical databases, our experiences in optical structure recognition using smartphone apps and our future vision for supporting chemistry on mobile devices.

Published in Technology , Education
  • Full Name Full Name Comment goes here.
    Are you sure you want to
    Your message goes here
    Be the first to comment
    Be the first to like this
No Downloads

Views

Total Views
1,986
On SlideShare
0
From Embeds
0
Number of Embeds
10

Actions

Shares
Downloads
9
Comments
0
Likes
0

Embeds 0

No embeds

Report content

Flagged as inappropriate Flag as inappropriate
Flag as inappropriate

Select your reason for flagging this presentation as inappropriate.

Cancel
    No notes for slide

Transcript

  • 1. Apps and approaches to mobilizing chemistry from the Royal Society of Chemistry Antony Williams*, Valery Tkachenko, Dmitry Ivanov, Will Russell, Alex Clark and Sean Ekins ACS Indianapolis September 8th 2013
  • 2. Chemistry has gone Mobile.. • Read Publications • Access databases • Perform calculations • Draw chemicals • Retrieve reactions • Tap into the ever-increasing cloud of data… • For students “Chemistry in the Hand” is to be expected….
  • 3. RSC Mobile
  • 4. Chemistry World
  • 5. • 29 million chemicals and growing • Data sourced from >500 different sources • Crowdsourced curation and annotation • Deposition of new data • Linked to prediction models
  • 6. NAME Lookup of ChemSpider
  • 7. NAME Lookup of ChemSpider
  • 8. Molecular Sketching to Search •First hard problem: drawing chemical structures on tiny touchscreen (iPhones, etc.) •Requirements: ★complicated structures ★publication quality ★fast to draw •Needed to redesign the interface
  • 9. MMDS Sketcher • Molecule editor combines: • drawing primitives • template placement • gesture shortcuts • ... but there is a learning curve.
  • 10. Structure Drawing
  • 11. ChemSpider Mobile • Released 2011 for iOS. • When released, the only way to issue mobile structure search • Simple workflow: objective is to locate the ChemSpider page
  • 12. ChemSpider Mobile Android • Released 2012 for Android. • Similar feature set to iOS version
  • 13. Focus is to access ChemSpider • Substructure searching • Similarity searching • Depends on responsive services and infrastructure
  • 14. Infrastructure Architecture
  • 15. Infrastructure Architecture
  • 16. ChemDraw for iPad
  • 17. Full APIs for ChemSpider etc. • All chemistry sketchers can access ChemSpider for searching
  • 18. Sponsoring Apps
  • 19. Green Solvents • Released 2011 for iOS. Sponsored by RSC. • Reponse to ACS GCI report on greenness of solvents... • identified by Sean Ekins • available only as PDF • behind a login • listed by name only • Free app, structure-centric
  • 20. Lab Solvents • Released 2012 for Android. Sponsored by RSC. • Similar content to Green Solvents
  • 21. Open Drug Discovery Teams • Released 2012 for iOS. Coproduced with Collaborations in Chemistry. • Scientific newsreader for rare & neglected diseases and precompetitive topics • Source material: Twitter & RSS • Crowd-curation paradigm • Micropublication capability
  • 22. Open Drug Discovery Teams • Chemistry aware • Users can • emit data • acquire data • Long term plan is to accumulate open drug data
  • 23. Why is Open Source Drug data of interest to RSC?
  • 24. From Compounds to Reactions • Chemical reactions are very amenable to serving up on mobile applications • What is available now? • Teaching basics of chemical reactions • Look-ups against reaction databases • Reaction mechanisms
  • 25. Some Reaction apps available….
  • 26. SPRESImobile database • Released 2011 for iOS. • Search names, structures and reactions • ChemReact subset free, full SPRESIweb with trial or license
  • 27. RSC and Chemical Reactions
  • 28. RSC and Chemical Reactions
  • 29. RSC and Chemical Reactions
  • 30. RSC Journal Content • Many 10s/100s of thousands of reactions contained in our journals • Electronic Supplementary information data contains lots more • Lots of analytical data also but that’s a topic for another talk on Wednesday
  • 31. Extracting Spectra from Figures
  • 32. ChemSpider SyntheticPages
  • 33. ChemSpider SyntheticPages
  • 34. ChemSpider SyntheticPages
  • 35. Text Mining The N-(β-hydroxyethyl)-N-methyl-N'-(2-trifluoromethyl-1,3,4- thiadiazol-5-yl)urea prepared in Example 6, thionyl chloride ( 5 ml ) and benzene ( 50 ml ) were charged into a glass reaction vessel equipped with a mechanical stirrer, thermometer and reflux condenser . The reaction mixture was heated at reflux with stirring, for a period of about one-half hour . After this time the benzene and unreacted thionyl chloride were stripped from the reaction mixture under reduced pressure to yield the desired product N-(β-chloroethyl)-N- methyl-N'-(2-trifluoromethyl-1,3,4-thiaidazol-5-yl)urea as a solid residue
  • 36. Text Mining The N-(β-hydroxyethyl)-N-methyl-N'-(2-trifluoromethyl-1,3,4- thiadiazol-5-yl)urea prepared in Example 6 , thionyl chloride ( 5 ml ) and benzene ( 50 ml ) were charged into a glass reaction vessel equipped with a mechanical stirrer , thermometer and reflux condenser . The reaction mixture was heated at reflux with stirring , for a period of about one-half hour . After this time the benzene and unreacted thionyl chloride were stripped from the reaction mixture under reduced pressure to yield the desired product N-(β-chloroethyl)-N- methyl-N'-(2-trifluoromethyl-1,3,4-thiaidazol-5-yl)urea as a solid residue
  • 37. ChemSpider Reactions
  • 38. …and data too
  • 39. Spectral Display in the hand
  • 40. So what is ultimately feasible?
  • 41. Conclusion • Access to chemistry on mobile is clearly here • RSC’s commitment to a mobile strategy is obvious and includes: • Access to Journal Content • Access to Database Content • Structure/substructure searching across all content
  • 42. • SciMobileApps Wiki: scimobileapps.com • Add your own apps or one you discovered • Open content and community-driven • Can someone add ChemDraw for iPad? Sourcing information about SciApps
  • 43. SciMobileApps Wiki
  • 44. Categorization of Mobile Apps
  • 45. Mobile Tools in Drug Discovery
  • 46. Acknowledgments • RSC eScience Team • Alex Clark – ChemSpider Mobile, Green Solvents, Open Drug Discovery team, Lab Solvents • JC Bradley, Andy Lang, Bob Lancashire – SpectralGame • Kevin Thiesen – ChemDoodle • ACD/Labs – SpectraSchool HTML5 NMR Display • Daniel Lowe – Chemical reactions dataset • Sean Ekins – SciMobileApps wiki
  • 47. Thank You Email: williamsa@rsc.org Twitter: ChemConnector Personal Blog: www.chemconnector.com SLIDES: www.slideshare.net/AntonyWilliams