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Chemistry in the hand: The delivery of structure databases and spectroscopy gaming on mobile devices Antony Williams , Jea...
There’s a lot of Mobile Chemistry! <ul><li>Categorization of  chemistry apps. More later… </li></ul>
Scientific Publisher Apps (ACS) http://tinyurl.com/ykaprhf
Scientific Publisher Apps (Nature) http://www.nature.com/mobileapps/
SciVerse ScienceDirect http://tinyurl.com/3czq37y
Sciverse Scopus http://www.info.sciverse.com/scopus
Science App http://www.aaas.org/news/releases/2010/1108science_app.shtml
Papers Managing Publications
Mendeley on iPhone
Wikipedia Chemistry
 
Structure Drawing as an entry point <ul><li>Structure entry as an entry point to: </li></ul><ul><ul><li>Calculations (form...
Chemical Structure Drawing ChemJuice
ChemDoodle Mobile
Chemical Structure Drawing Mobile Molecular Datasheet
1 st  Structure Lookup of ChemSpider
1 st  Structure Lookup of ChemSpider
2 nd  Structure Lookup of ChemSpider
2 nd  Structure Lookup of ChemSpider
Structure Searching ChemSpider Right platform, Right partner <ul><li>ChemSpider Mobile app – don’t reinvent the wheel </li...
Green Solvent Selection  http:// tinyurl.com/3tyau7j
ChemSpider Mobile
Text and Structure Searching
Exact and Skeleton Search
Open in Browser <ul><li>In development: </li></ul><ul><ul><li>Substructure searching </li></ul></ul><ul><ul><li>Similarity...
Chemical Reactions <ul><li>Chemical reactions are very amenable to serving up on mobile applications </li></ul><ul><li>Wha...
Named Reactions http://www.synthetiqsolutions.com/named-reactions/
Organic Named Reactions http://tinyurl.com/3d54fvv
ReactionFlash http://tinyurl.com/3nt54w6
Reaction101 http://molmatinf.com/reaction101.html
Yield 101 http://molmatinf.com/yield101.html
Reaction Database Look-up
Reaction Database Look-up
“ App-Based Spectroscopy” <ul><li>What could be possible for spectra? </li></ul><ul><ul><li>Process </li></ul></ul><ul><ul...
“ App-Based Spectroscopy” <ul><li>What could be possible for spectra? </li></ul><ul><ul><li>Process </li></ul></ul><ul><ul...
Spectra on ChemSpider
 
Display of Spectra
JSpecView  http://jspecview.sourceforge.net/ <ul><li>Open Source Java applet from Bob Lancashire </li></ul><ul><li>Support...
JSpecView  http://jspecview.sourceforge.net/ <ul><li>Open Source Java applet from Bob Lancashire </li></ul><ul><li>Support...
<ul><li>An open-source and free HTML5 toolkit.  </li></ul><ul><li>For desktop and mobile browsers. </li></ul>ChemDoodle We...
Spectra on ChemSpider
SpectralGame in the hand
Sourcing information about SciApps http://www.scimobileapps.com/   <ul><li>There are an increasing number of Science Apps ...
 
SciMobileApps Wiki
SciMobileApps Wiki
SciMobile Apps Wiki
SciMobile Apps Wiki <ul><li>Request account:  Click for Link </li></ul><ul><li>Content depends on Developers! </li></ul>
Why not use Wikipedia???
Future Predictions  (from 1 year ago) <ul><li>Short term : quick commoditization to 1-2 top applications for chemistry.  W...
Conclusions <ul><li>Every ACS demonstrates more mobile adoption </li></ul><ul><li>Mobile access to publishers content is c...
Acknowledgments <ul><li>JC Bradley and Andy Lang – SpectralGame </li></ul><ul><li>Kevin Thiesen – ChemDoodle </li></ul><ul...
RSC Mobile App (Coming soon)
Chemistry World App (Coming soon) <ul><li>iPad and Android apps – December release </li></ul><ul><li>Free access to conten...
Come visit RSC Booth  1100
In Press  <ul><li>Drug Discovery Today </li></ul><ul><li>MOBILE APPS FOR CHEMISTRY IN THE WORLD OF DRUG DISCOVERY </li></u...
ChemSpider Training <ul><li>An Introduction to ChemSpider – A Combination Platform of Free Chemistry Database, Free Predic...
Thank you Email: williamsa@rsc.org  Twitter: ChemConnector Blog: www.chemspider.com/blog Personal Blog: www.chemconnector....
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Chemistry in the hand: The delivery of structure databases and spectroscopy gaming on mobile devices

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The proliferation of mobile devices in the form of smartphones and tablet devices has put into our hands computational power and capability previously limited to desktop until recently. Couple this with the connectivity of these devices to the internet and the trend of increased capability and accessibility in smaller devices continues. This presentation will provide an overview of our efforts to provide access on mobile devices to a large chemistry database, ChemSpider, containing over 25 million unique chemical compounds and associated data including patents, publications, properties and analytical data. We will also discuss how, by providing programming interfaces and Open Data, it has been possible to produce a Spectral Game (www.spectralgame.com) for scientists and students to practice their spectral interpretation skills. We will discuss some of the technology hurdles associated with delivering such capabilities to the various mobile platforms and how modern technologies can significantly enhance the user experience.

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Transcript of "Chemistry in the hand: The delivery of structure databases and spectroscopy gaming on mobile devices"

  1. 1. Chemistry in the hand: The delivery of structure databases and spectroscopy gaming on mobile devices Antony Williams , Jean-Claude Bradley, Andrew S.I.D. Lang Kevin Thiesen and Alex Clark ACS Denver August 29th 2011
  2. 2. There’s a lot of Mobile Chemistry! <ul><li>Categorization of chemistry apps. More later… </li></ul>
  3. 3. Scientific Publisher Apps (ACS) http://tinyurl.com/ykaprhf
  4. 4. Scientific Publisher Apps (Nature) http://www.nature.com/mobileapps/
  5. 5. SciVerse ScienceDirect http://tinyurl.com/3czq37y
  6. 6. Sciverse Scopus http://www.info.sciverse.com/scopus
  7. 7. Science App http://www.aaas.org/news/releases/2010/1108science_app.shtml
  8. 8. Papers Managing Publications
  9. 9. Mendeley on iPhone
  10. 10. Wikipedia Chemistry
  11. 12. Structure Drawing as an entry point <ul><li>Structure entry as an entry point to: </li></ul><ul><ul><li>Calculations (formula, mass) </li></ul></ul><ul><ul><li>Predictions (local or server-based) </li></ul></ul><ul><ul><ul><li>Systematic name generation, logP, pKa, NMR prediction, etc. </li></ul></ul></ul><ul><ul><li>Database lookup </li></ul></ul><ul><ul><ul><li>On device dictionaries (because space doesn’t matter!) </li></ul></ul></ul><ul><ul><ul><li>Internet-hosted databases (because the latest content does matter) </li></ul></ul></ul>
  12. 13. Chemical Structure Drawing ChemJuice
  13. 14. ChemDoodle Mobile
  14. 15. Chemical Structure Drawing Mobile Molecular Datasheet
  15. 16. 1 st Structure Lookup of ChemSpider
  16. 17. 1 st Structure Lookup of ChemSpider
  17. 18. 2 nd Structure Lookup of ChemSpider
  18. 19. 2 nd Structure Lookup of ChemSpider
  19. 20. Structure Searching ChemSpider Right platform, Right partner <ul><li>ChemSpider Mobile app – don’t reinvent the wheel </li></ul><ul><li>Choose the best partners - Alex Clark </li></ul><ul><li>MMDS app, Yield101, Reaction 101, etc… </li></ul><ul><li>Three days from tweet to Green Solvent app on iTunes: http:// tinyurl.com/3b4sr5l </li></ul>
  20. 21. Green Solvent Selection http:// tinyurl.com/3tyau7j
  21. 22. ChemSpider Mobile
  22. 23. Text and Structure Searching
  23. 24. Exact and Skeleton Search
  24. 25. Open in Browser <ul><li>In development: </li></ul><ul><ul><li>Substructure searching </li></ul></ul><ul><ul><li>Similarity searching </li></ul></ul>
  25. 26. Chemical Reactions <ul><li>Chemical reactions are very amenable to serving up on mobile applications </li></ul><ul><li>What is available now? </li></ul><ul><ul><li>Teaching basics of chemical reactions </li></ul></ul><ul><ul><li>Look-ups against reaction databases </li></ul></ul><ul><ul><li>Reaction mechanisms </li></ul></ul>
  26. 27. Named Reactions http://www.synthetiqsolutions.com/named-reactions/
  27. 28. Organic Named Reactions http://tinyurl.com/3d54fvv
  28. 29. ReactionFlash http://tinyurl.com/3nt54w6
  29. 30. Reaction101 http://molmatinf.com/reaction101.html
  30. 31. Yield 101 http://molmatinf.com/yield101.html
  31. 32. Reaction Database Look-up
  32. 33. Reaction Database Look-up
  33. 34. “ App-Based Spectroscopy” <ul><li>What could be possible for spectra? </li></ul><ul><ul><li>Process </li></ul></ul><ul><ul><li>View </li></ul></ul><ul><ul><li>Predict </li></ul></ul><ul><ul><li>Analyse </li></ul></ul>
  34. 35. “ App-Based Spectroscopy” <ul><li>What could be possible for spectra? </li></ul><ul><ul><li>Process </li></ul></ul><ul><ul><li>View </li></ul></ul><ul><ul><li>Predict </li></ul></ul><ul><ul><li>Analyse </li></ul></ul><ul><li>Already available </li></ul><ul><ul><li>Do we need to process? </li></ul></ul><ul><ul><li>View </li></ul></ul><ul><ul><li>Predict </li></ul></ul><ul><ul><li>Analyse </li></ul></ul>
  35. 36. Spectra on ChemSpider
  36. 38. Display of Spectra
  37. 39. JSpecView http://jspecview.sourceforge.net/ <ul><li>Open Source Java applet from Bob Lancashire </li></ul><ul><li>Supports display of JCAMP format spectra </li></ul><ul><li>Used on ChemSpider and supported in browsers with Java support </li></ul>
  38. 40. JSpecView http://jspecview.sourceforge.net/ <ul><li>Open Source Java applet from Bob Lancashire </li></ul><ul><li>Supports display of JCAMP format spectra </li></ul><ul><li>Used on ChemSpider and supported in browsers with Java support </li></ul>
  39. 41. <ul><li>An open-source and free HTML5 toolkit. </li></ul><ul><li>For desktop and mobile browsers. </li></ul>ChemDoodle Web Components
  40. 42. Spectra on ChemSpider
  41. 43. SpectralGame in the hand
  42. 44. Sourcing information about SciApps http://www.scimobileapps.com/ <ul><li>There are an increasing number of Science Apps </li></ul><ul><li>Different platforms, different versions </li></ul><ul><li>How do you track them all? </li></ul><ul><li>How do you search them? </li></ul><ul><li>Where can developers post information about their apps? </li></ul><ul><li>iTunes does not segregate based on science – clearly a useful situation! </li></ul><ul><li>Introducing the SciMobileApps Wiki … </li></ul>
  43. 46. SciMobileApps Wiki
  44. 47. SciMobileApps Wiki
  45. 48. SciMobile Apps Wiki
  46. 49. SciMobile Apps Wiki <ul><li>Request account: Click for Link </li></ul><ul><li>Content depends on Developers! </li></ul>
  47. 50. Why not use Wikipedia???
  48. 51. Future Predictions (from 1 year ago) <ul><li>Short term : quick commoditization to 1-2 top applications for chemistry. What are they? </li></ul><ul><li>Cloud-based “paper management” will expand (Papers, Mendeley, etc.) Happening </li></ul><ul><li>Mid-term : iPad will popularize tablet usage – applications optimized to the dimensions Happening </li></ul><ul><li>Online algorithms will serve up APIs for prediction </li></ul><ul><li> Happening </li></ul><ul><li>Online databases will popularize through “services” more than applications </li></ul><ul><ul><li>ChemSpider, PubChem, Pubmed Happening </li></ul></ul>
  49. 52. Conclusions <ul><li>Every ACS demonstrates more mobile adoption </li></ul><ul><li>Mobile access to publishers content is common </li></ul><ul><li>App-based structure drawing is commonplace </li></ul><ul><li>The coming discrimination is likely </li></ul><ul><ul><li>Ease of use </li></ul></ul><ul><ul><li>Quality of prediction algorithms </li></ul></ul><ul><ul><li>Access to quality content </li></ul></ul><ul><li>Running list of Chemistry Apps here: http:// www.slideshare.net/AntonyWilliams/mobile-chemistry-apps </li></ul>
  50. 53. Acknowledgments <ul><li>JC Bradley and Andy Lang – SpectralGame </li></ul><ul><li>Kevin Thiesen – ChemDoodle </li></ul><ul><li>Alex Clark – ChemSpider Mobile </li></ul><ul><li>James Jack – ChemMobi </li></ul><ul><li>Sergey Shevelev – ChemSpider and CSSP mobile browser support </li></ul><ul><li>Sean Ekins – SciMobileApps wiki </li></ul>
  51. 54. RSC Mobile App (Coming soon)
  52. 55. Chemistry World App (Coming soon) <ul><li>iPad and Android apps – December release </li></ul><ul><li>Free access to content for RSC Members </li></ul><ul><li>Available also for e-membership members (visit RSC booth) </li></ul>
  53. 56. Come visit RSC Booth 1100
  54. 57. In Press <ul><li>Drug Discovery Today </li></ul><ul><li>MOBILE APPS FOR CHEMISTRY IN THE WORLD OF DRUG DISCOVERY </li></ul><ul><li>Antony Williams, Sean Ekins, Alex Clark, James Jack and Richard Apodaca </li></ul>
  55. 58. ChemSpider Training <ul><li>An Introduction to ChemSpider – A Combination Platform of Free Chemistry Database, Free Prediction Engines and Wiki Environment </li></ul><ul><li>Room 503, Wednesday 31 st August 08.30AM – 11AM </li></ul>
  56. 59. Thank you Email: williamsa@rsc.org Twitter: ChemConnector Blog: www.chemspider.com/blog Personal Blog: www.chemconnector.com SLIDES: www.slideshare.net/AntonyWilliams
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