chemistry in the hand: the delivery of structure databases and spectroscopy gaming on mobile devices
DESCRIPTION
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.TRANSCRIPT
Chemistry in the hand: The delivery of structure databases and spectroscopy gaming on mobile devicesAntony Williams, Jean-Claude Bradley, Andrew S.I.D. Lang
Kevin Thiesen and Alex ClarkACS DenverAugust 29th 2011
There’s a lot of Mobile Chemistry! Categorization of chemistry apps. More later…
Scientific Publisher Apps (ACS)http://tinyurl.com/ykaprhf
Scientific Publisher Apps (Nature)http://www.nature.com/mobileapps/
SciVerse ScienceDirecthttp://tinyurl.com/3czq37y
Sciverse Scopushttp://www.info.sciverse.com/scopus
Science Apphttp://www.aaas.org/news/releases/2010/1108science_app.shtml
Papers Managing Publications
Mendeley on iPhone
Wikipedia Chemistry
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)
Chemical Structure DrawingChemJuice
ChemDoodle Mobile
Chemical Structure DrawingMobile Molecular Datasheet
1st Structure Lookup of ChemSpider
1st Structure Lookup of ChemSpider
2nd Structure Lookup of ChemSpider
2nd Structure Lookup of ChemSpider
Structure Searching ChemSpiderRight 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
Green Solvent Selection http://tinyurl.com/3tyau7j
ChemSpider Mobile
Text and Structure Searching
Exact and Skeleton Search
Open in Browser
In development: Substructure searching Similarity searching
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
Named Reactionshttp://www.synthetiqsolutions.com/named-reactions/
Organic Named Reactionshttp://tinyurl.com/3d54fvv
ReactionFlashhttp://tinyurl.com/3nt54w6
Reaction101http://molmatinf.com/reaction101.html
Yield 101http://molmatinf.com/yield101.html
Reaction Database Look-up
Reaction Database Look-up
“App-Based Spectroscopy”
What could be possible for spectra? Process View Predict Analyse
“App-Based Spectroscopy”
What could be possible for spectra? Process View Predict Analyse
Already available Do we need to process? View Predict Analyse
Spectra on ChemSpider
Display of Spectra
JSpecView http://jspecview.sourceforge.net/
Open Source Java applet from Bob Lancashire Supports display of JCAMP format spectra Used on ChemSpider and supported in browsers
with Java support
JSpecView http://jspecview.sourceforge.net/
Open Source Java applet from Bob Lancashire Supports display of JCAMP format spectra Used on ChemSpider and supported in browsers
with Java support
An open-source and free HTML5 toolkit. For desktop and mobile browsers.
ChemDoodle Web Components
Spectra on ChemSpider
SpectralGame in the hand
Sourcing information about SciAppshttp://www.scimobileapps.com/
There are an increasing number of Science Apps Different platforms, different versions How do you track them all? How do you search them? Where can developers post information about
their apps? iTunes does not segregate based on science –
clearly a useful situation! Introducing the SciMobileApps Wiki…
SciMobileApps Wiki
SciMobileApps Wiki
SciMobile Apps Wiki
SciMobile Apps Wiki
Request account: Click for Link Content depends on Developers!
Why not use Wikipedia???
Future Predictions (from 1 year ago) Short term : quick commoditization to 1-2 top
applications for chemistry. What are they? Cloud-based “paper management” will expand
(Papers, Mendeley, etc.) Happening Mid-term : iPad will popularize tablet usage –
applications optimized to the dimensions Happening Online algorithms will serve up APIs for prediction
Happening Online databases will popularize through “services”
more than applications ChemSpider, PubChem, Pubmed Happening
Conclusions Every ACS demonstrates more mobile adoption Mobile access to publishers content is common App-based structure drawing is commonplace The coming discrimination is likely
Ease of use Quality of prediction algorithms Access to quality content
Running list of Chemistry Apps here: http://www.slideshare.net/AntonyWilliams/mobile-chemistry-apps
Acknowledgments JC Bradley and Andy Lang – SpectralGame
Kevin Thiesen – ChemDoodle
Alex Clark – ChemSpider Mobile
James Jack – ChemMobi
Sergey Shevelev – ChemSpider and CSSP mobile browser support
Sean Ekins – SciMobileApps wiki
RSC Mobile App (Coming soon)
Chemistry World App (Coming soon)
iPad and Android apps – December release
Free access to content for RSC Members
Available also for e-membership members (visit RSC booth)
Come visit RSC Booth 1100
In Press
Drug Discovery Today
MOBILE APPS FOR CHEMISTRY IN THE WORLD OF DRUG DISCOVERY
Antony Williams, Sean Ekins, Alex Clark, James Jack and Richard Apodaca
ChemSpider Training
An Introduction to ChemSpider – A Combination Platform of Free
Chemistry Database, Free Prediction Engines and Wiki Environment
Room 503, Wednesday 31st August 08.30AM – 11AM
Thank you
Email: [email protected] Twitter: ChemConnectorBlog: www.chemspider.com/blogPersonal Blog: www.chemconnector.comSLIDES: www.slideshare.net/AntonyWilliams