Putting chemistry into the hands of students – chemistry made mobile using resources from the Royal Society of Chemistry
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Putting chemistry into the hands of students – chemistry made mobile
using resources from RSC
Antony Williams, Valery Tkachenko, Alexey Pshenichnov, Will Russell and Alex Clark
ACS Philadelphia August 2012
Mobilizing Chemistry and “Generation App”
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….
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
RSC Mobile
Chemistry World
Data and Chemical Dictionaries
Apps are ideal for delivering reference data
Data collections include Elements Lists of chemicals Drugs and Medications
Public domain data delivered via App interfaces OR via Mobile-Optimized websites. Or Linked…
RSC|ChemSpider
RSC|ChemSpider
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)
ChemSpider Mobile Website
ChemSpider Mobile
Chemical Structure Drawing
Open in Browser
Infrastructure Architecture
ChemGoggles
ChemGoggles
Chemical Reactions
Chemical reactions can be served up on mobile
What is available now? Teaching basics of chemical reactions Look-ups against reaction databases Reaction mechanisms
Reaction Database Look-up
Reaction Database Look-up
Work in Progress – 300k Reactions
Spectra on ChemSpider
SpectraSchool on Learn Chemistry
Spectral Display Mobile devices with Java support can use
JSpecView
iOS devices require Javascript widgets/HTML5 components
An open-source and free HTML5 toolkit. For desktop and mobile browsers.
ChemDoodle Web Components
SpectralGame in the hand
Lab Experiments
Sourcing information about SciApps
So, there are lots of Science Apps
Different platforms, different versions
How do you find them?
Where can developers post information about their apps? NOT Wikipedia!
Sourcing information about SciAppshttp://www.scimobileapps.com/
Where can developers post information about their apps? NOT Wikipedia!
iTunes does not segregate based on science
SciMobileApps Wiki…
There’s a lot of Mobile Chemistry! Categorization of chemistry apps.
SciMobileApps Wiki
Chemistry eBooks
The future of the Chemistry eBook…next year then?
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 And….
Conclusions How many students do not have smartphones? How long before Tablets are primary computers? Chemistry apps are commonplace
The near future is tomorrow…. Federated data access More creative tools for collaboration Hopefully more crowdsourced participation in
mobile-enabled curation and annotation
Acknowledgments RSC Cheminformatics team – Mobile
ChemSpider; Dmitry Ivanov – ChemGoggles Alex Clark – ChemSpider Mobile 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
Mobile Tools in Drug Discovery
New Papers this month
LINK TO ARTICLE
LINK TO ARTICLE
Thank you
Email: williamsa@rsc.org Twitter: ChemConnectorPersonal Blog: www.chemconnector.com SLIDES: www.slideshare.net/AntonyWilliams
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