Mobile devices are now mainstream handheld computers providing access to computational power and storage that a decade ago was available only on desktop computers. In terms of chemistry informatics the majority of capabilities that were previously found only on desktop computers is fast migrating to mobile devices making use of the combination of powerful visualization capabilities, fast cloud-based calculations, websites optimized for the mobile platforms, and delivering “apps”. This presentation will provide an overview of how access to chemistry continues to be made increasingly mobile and specifically on how the Royal Society of Chemistry is contributing to this computing environment.

1. Chemistry made mobile – the
expanding world of
chemistry in the hand
Antony J Williams
ACS San Diego March 2012

2. Mobilizing Chemistry
 We live in the time of “Generation App”
 Mobile devices, apps, cloud-based services and
databases provide “Chemistry in the Hand”
 Hundreds of apps for multiple mobile devices are
appearing: iPhone, iPads, Android, Blackberry etc.
 It’s not just Chemistry…Science has gone Mobile..

3. Increasing Mobility…
 For this audience…how mobile are we?
 Smartphone?
 Tablet?
 Apple iOS?
 Android?
 Who does NOT have a tablet or smartphone?

4. Mobile Chemistry is not new
http://www.scientificcomputing.com/chemistry-databases-in-the-palm.aspx

5. Now Mobile Chemistry is different..
 Chemistry is made mobile as
 Websites
 Apps
 Podcasts
 eBooks
 And then…

6. What’s Important on iTunes AppStore

7. What’s Important on iTunes AppStore
Is there
Science?
Is there
Chemistry?

8. Now Mobile Chemistry is different..
 Chemistry is made mobile as
 Websites
 Apps
 Podcasts
 eBooks
 And then…

9. iTunes Episodes

10. iTunes Materials

12. Free and Expensive

13. This Presentation….segregates
 Publisher apps
 Accessing publications
 eBooks
 Theoretical chemistry
 Data and chemical dictionaries
 Chemical calculators
 Safety and Hazards
 Chemical Reactions
 Structure drawing apps
 Analytical chemistry
 Biomolecules

14. Scientific Publishers Apps
 Scientific publishers release apps to:
 Provide mobile access to content
 Search and deliver content to its registered users
and engage other possible users
 Greater accessibility means greater readership
 Revenue generation from the content, not the app

15. Increase in Scientific Publisher Apps

16. Do YOU read “mobile” scientific papers?
 I am a browser of papers on my iPhone…
 I will read PDF files on my tablet
 But I read my “Nook books” on my Nook, my
computer, iPhone and iPad…

17. Accessing Publications
 Various apps are available for accessing and
searching across the literature
 CAS’ Scifinder Mobile
 Accessing PubMed
 Apps are available for managing your own
publication library – integrated to desktop
applications
 Mendeley
 Papers

18. SciFinder Mobile
http://www.cas.org/products/scifindr/sfmobile/

19. PubMed on Tap
iPhone and iPad: http://tinyurl.com/256zgnw

20. PubMed on Tap
iPhone and iPad: http://tinyurl.com/256zgnw

21. Managing Papers
http://www.mekentosj.com/papers/iphone/

22. Papers
http://www.mekentosj.com/papers/iphone/

23. Mendeley on iPhone
http://tinyurl.com/3bv5g5m

24. eBooks
iPad: http://tinyurl.com/yecg69d
 Mobile devices can deliver “books” as “apps”
 An ideal example in Chemistry is Theodore
Gray’s “The Elements”
 An eBook with rotatable objects, 3D stereoscopic
images, videos, linked to the Wolfram Alpha
computational engine and even a song…

27. Wikipedia Chemistry

28. The Future of Chemistry eBooks
 What will we see?
 eBooks already link to computational engines
 3D rotating molecules are expected – stereoscopic
viewing will become standard?
 Kinect type interface for a tablet?
 Interactive graphing – data mine public websites to
include data
 Direct model generation and prediction
 But doesn’t this sound like an ELN set of tools???

29. Theoretical Chemistry
 Only a small number of theoretical chemistry
apps are available
 Theoretical chemistry means so much math so
chemistry integrated to math functions would
make sense….Think Wolfram Alpha and
Mathematica

30. Atom in a Box
iPod, iPhone and iPad: http://tinyurl.com/69mht5f

31. Molsim
iPod, iPhone and iPad: http://tinyurl.com/4yt7bn4

32. Data and Chemical Dictionaries
 Apps are ideal for delivering reference data
 Public domain data has been assembled into
small collections and delivered via app interfaces
 Data collections include
 Elements
 Lists of chemicals
 Drugs and Medications

33. Wikipedia Chemistry
http://tinyurl.com/3t2hqzu

34. EleMints
http://tinyurl.com/3pbuk7t

35. Chemistry Dictionary
iOS: http://tinyurl.com/3lecqo3

36. Organic Compound Bible
iPhone and iPad: http://tinyurl.com/6eyvckj

37. Drugs & Medications (A-Z)
iOS: http://tinyurl.com/3dm95jw

38. Epocrates
http://tinyurl.com/y7mjf5a

39. Chemical Calculators
 Basic chemical calculations are simple to deliver
 Mass calculations
 Molarity
 Volume
 pH

40. LabCalPro
iPhone: http://tinyurl.com/3kj7yun

41. DailyCalcs
http://tinyurl.com/6yw7jro

42. Buffers
http://tinyurl.com/6k7vk9z

43. Chemical Safety and Hazards
 Chemical safety data is simply data tables
 Most safety/hazard data are public domain and
simply rewrapped for app-based delivery

44. NIOSH Chemical Hazards
iPhone and iPad: http://tinyurl.com/6xjdjqk

45. NIOSH Chemical Hazards
iPhone and iPad: http://tinyurl.com/6xjdjqk

46. Structure Drawing as an entry point
 Structure entry as an entry point to:
 Calculations (formula, mass)
 Predictions (local or server-based)
 Systematic name generation, logP, pKa, NMR
prediction, etc.
 Database lookup
 On device dictionaries (because space doesn’t
matter!)
 Internet-hosted databases (because the latest
content does matter)

47. Chemical Structure Drawing

48. Chemical Structure Drawing

49. Structure drawing on Mobile
 Personal experiences…I don’t work in a lab now

 I mostly draw structures to show the capability
 If I draw it’s to search a database but mostly I
search by name
 Structure drawing to “publish”? I don’t write
papers on a tablet yet? Who does? Do you
draw structures on a tablet to publish?

50. Structure Lookup of ChemSpider

51. Structure Lookup of ChemSpider

52. Structure Searching ChemSpider
Right platform, Right partner
 ChemSpider Mobile app – don’t reinvent the wheel
 Choose the best partners - Alex Clark
 MMDS app, Yield101, Reaction 101, etc…
 Three days from tweet to Green Solvent app on
iTunes: http://tinyurl.com/3b4sr5l

53. ChemSpider Mobile

54. Open in Browser
 Substructure searching
 Similarity searching
 Depends on responsive
services and infrastructure

55. Infrastructure

56. Infrastructure Architecture

57. Chemical 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

58. Named Reactions
http://www.synthetiqsolutions.com/named-reactions/

59. Organic Named Reactions
http://tinyurl.com/3d54fvv

60. ReactionFlash
http://tinyurl.com/3nt54w6

61. Reaction101
http://molmatinf.com/reaction101.html

62. Yield 101
http://molmatinf.com/yield101.html

63. Reaction Database Look-up

64. Reaction Database Look-up

65. Analytical Chemistry
 Various type of analytical science can be served:
 General capabilities
 Spectral display
 Tables of constants
 NMR
 Active nuclei, frequencies
 Chemical shift prediction
 Mass Spectrometry
 Mass calculation:
 Infrared
 Others….

66. NMR Isotopes
iPhone, iPod & iPad: http://tinyurl.com/44498hp

67. Mass Spectrometry: Isotopia
iPhone, iPod & iPad: http://tinyurl.com/3hb2t54

68. Accurate Mass Tool
iPhone, iPod & iPad: http://tinyurl.com/3cqvqfm

69. LabCalPlus
Ipad: http://tinyurl.com/3pbdyjv

70. Spectra in the hand
 Future (maybe it’s done?) –
spectra processed and sent to
your phone for viewing
 Search spectra against an online
database for structure
identification
 “Handheld spectrometers” with ChemDoodle Widgets
database lookup in the cloud

71. SpectraSchool http://spectraschool.rsc.org/
Database and Spectroscopy Tutorials

72. Spectroscopy in a Suitcase

73. “App-Based Spectroscopy”
 What could be possible for spectra?
 Process
 View
 Predict
 Analyse
 Already available
 Do we need to process?
 View
 Predict
 Analyse

74. Spectra on ChemSpider

75. Spectral Display
 Mobile devices with Java support can use
JSpecView
 iOS devices require Javascript widgets/HTML5
components

76. ChemDoodle Web Components
 An open-source and free HTML5 toolkit.
 For desktop and mobile browsers.

77. SpectralGame in the hand

78. BioScience is Becoming Mobile…
GenomePad: http://tinyurl.com/3o5hdq5

79. Large Molecules
http://tinyurl.com/ylkl6pt

80. iKinase for iPad
http://tinyurl.com/3t9oug7

81. iKinase for iPhone
http://tinyurl.com/3kqhfln

82. Other Scientific Apps
 There are an abundance of other scientific apps..
 Physics
 Biology
 Medicine
 Mathematics
 Geology

83. Mobile Tools in Drug Discovery

84. Mobile Tools in Drug Discovery

85. It is so difficult to navigate…
IP?
What’s the
structure?
Are they in
our file?
What’s
similar?
What’s the
Pharmacology target?
data?
Known
Pathways?
Competitors?
Working On
Connections Now?
to disease?
Expressed in
right cell type?

86. Open PHACTS Project
 Develop a set of robust standards…
 Implement the standards in a semantic integration hub
 Deliver services to support drug discovery programs in
pharma and public domain
 22 partners, 8 pharmaceutical companies, 3 biotechs
 36 months project
Guiding principle is open access, open usage, open source
- Key to standards adoption -

88. Already Mobilizing Open PHACTS
 Javascript widgets

89. Mobile Annotation and Nanopubs
 Since we read papers, look at databases, make
judgments…and so much on mobile devices…we
should annotate! Mobile will be an enabler..
 An assertion can be a “nanopublication”.
 Scientist X asserts
 This relationship is false…
 A new relationship exists…
 This data suggests…
 This work is related to…
 And commonly Twitter is an assertion interface!

90. Open Drug Discovery Teams

91. Tapping into the Larger Network…

92. Creating communities around disease

93. Sourcing information about SciApps
 Lots of Science Apps
 Different platforms, different versions
 How do you find them?
 Where can developers post information about
their apps? NOT Wikipedia!

94. Conflict of Interest on Wikipedia
 Wikipedia is an encyclopedia so
 Where is a good place to centralize App details?

95. There’s a lot of Mobile Chemistry!
 Categorization of chemistry apps. More later…

96. Sourcing information about SciApps
http://www.scimobileapps.com/
 Where can developers post information about
their apps? NOT Wikipedia!
 iTunes does not segregate based on science
 SciMobileApps Wiki…

98. SciMobileApps Wiki

99. SciMobileApps Wiki

100. SciMobile Apps Wiki

101. SciMobile Apps Wiki
 Request account: Click for Link
 Content depends on contributors!

102. Next in the world of Mobile?

103. Next in the world of Mobile?
2003!

104. QR Codes (Quick Response)

105. Periodic Table of QR Codes

106. Are we there yet???
 Vendor QR codes could link
directly to:
 Vendor website to reorder
 Safety/Toxicity data
 Reference data (spectra)
 ChemSpider/PubChem

107. Conclusions
 “Mobile” is far from novel…it’s mainstream
 Every ACS there is more mobile adoption – and
regular sessions on Mobile!
 Chemistry apps are now commonplace
 From here it will be:
 Federated data access
 More creative tools for collaboration
 Hopefully more crowdsourced participation in
mobile-enabled curation, annotation and
“nanopublication” generation.

108. ACS Philadelphia 2012
 Harry Pence and Antony Williams session
Mobile devices, augmented
reality, and the mobile classroom.
Abstracts Welcome

109. Acknowledgments
 Sean Ekins – SciMobileApps wiki
 Alex Clark – ChemSpider Mobile
 RSC Cheminformatics team – Mobile ChemSpider and
ChemSpider SyntheticPages
 JC Bradley and Andy Lang – SpectralGame
 Kevin Thiesen – ChemDoodle
 James Jack – ChemMobi

110. Other Resources
 Smart Phones – A Powerful Tool in the Classroom
 Mobile chemistry - chemistry in your hands and in
your face
 Mobile apps for chemistry in the world of drug
discovery
 Slideshare presentations
 Chemistry in the hand the delivery of structure
databases and spectroscopy gaming on mobile devices
 Chemistry in your hand using mobile devices to access
public chemistry compound data

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