The document discusses apps and approaches for mobilizing chemistry from the Royal Society of Chemistry (RSC). It summarizes several apps developed by RSC for accessing publications, databases, performing calculations on mobile devices. These include ChemSpider Mobile for structure searching, Green Solvents and Lab Solvents apps, and Open Drug Discovery Teams. It also discusses extracting reaction and spectral data from journal articles using text mining. Overall, the document outlines RSC's commitment to a mobile strategy for providing access to chemistry content and databases on mobile.

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

24. Why is Open Source Drug data of
interest to RSC?

25. 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

26. Some Reaction apps available….

27. SPRESImobile database
• Released 2011 for iOS.
• Search names,
structures and reactions
• ChemReact subset free,
full SPRESIweb with trial
or license

28. RSC and Chemical Reactions

29. RSC and Chemical Reactions

30. RSC and Chemical Reactions

31. 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

32. Extracting Spectra from Figures

33. ChemSpider SyntheticPages

34. ChemSpider SyntheticPages

35. ChemSpider SyntheticPages

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. 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

38. ChemSpider Reactions

39. …and data too

40. Spectral Display in the hand

41. So what is ultimately feasible?

43. 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

44. • 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

45. SciMobileApps Wiki

46. Categorization of Mobile Apps

47. Mobile Tools in Drug Discovery

48. 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

49. Thank You
Email: williamsa@rsc.org
Twitter: ChemConnector
Personal Blog: www.chemconnector.com
SLIDES: www.slideshare.net/AntonyWilliams