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: williamsa@rsc.org Twitter: ChemConnectorBlog: www.chemspider.com/blogPersonal Blog: www.chemconnector.comSLIDES: www.slideshare.net/AntonyWilliams