Mobile hardware and software technology continues to evolve very rapidly and presents drug discovery scientists with new platforms for accessing data and performing data analysis. Smartphones and tablet computers can now be used to perform many of the operations previously addressed by laptops or desktop computers. Although the smaller screen sizes and requirements for touch screen manipulation can present user interface design challenges, especially with chemistry related applications, these limitations are driving innovative solutions. We will present an introduction to some of the mobile apps we have been involved with most closely. One example is the Green Solvents app which utilizes data created by the ACS Green Chemistry Institute Pharmaceutical roundtable. We will also describe a wiki to capture information about scientific mobile apps (www.scimobileapps.com) and provide our perspective on what mobile platforms may provide the drug discovery scientist in the future as this disruptive technology takes off.
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Mobile apps for drug discovery
1. Mobile Apps for Drug Discovery
Antony J. Williams1, Sean Ekins 2,3,4 and Alex M. Clark5
1
Royal Society of Chemistry, Wake Forest, NC 27587
2
Collaborations in Chemistry, Fuquay Varina, NC 27526.
3
Department of Pharmacology, University of Medicine & Dentistry of New Jersey-Robert Wood Johnson
Medical School, Piscataway, NJ.
4
School of Pharmacy, Department of Pharmaceutical Sciences, University of Maryland, Baltimore, MD.
5
Molecular Materials Informatics, 1900 St. Jacques #302, Montreal Quebec, Canada H3J 2S1
2. A LITTLE BACKGROUND : computer aided drug design
Accelrys UGM 2003
1999
2010 – I consult for a company and say it will not be long before we tweet molecules
2011 – I buy an iPhone
2012 – This presentation is what has happened since
www.scimobileapps.com
3. Mobile computing – an opportunity to exploit
Everything is mobile - Devices smaller
Chemists move from e-notebook – tablet pc – to smart phones / devices
iPhone etc
What apps could we provide for data, collaboration etc?
Williams et al., In collaborative computational technologies for biomedical research 2011
Williams – chemistry world May 2010
www.scimobileapps.com
4. What stimulated this effort?
Williams et al DDT 16:928-939, 2011
www.scimobileapps.com
5. There are many areas for mobile devices / software to impact R&D
Williams et al., In collaborative computational technologies for biomedical research 2011
Arnold and Ekins, PharmacoEconomics 28: 1-5, 2010 Williams et al DDT 16:928-939, 2011
www.scimobileapps.com
6. Impact on computer aided drug design
Sophisticated software may eventually be available as Apps
So far ..just simple drawing and properties
No docking Apps?
No pharmacophores or similar Apps?
No Apps to compete with major products
Issues – size of viewing area – less so with iPad
But.. it will change..
Phone enables anyone to draw a molecule and predict
properties
Just think of the possibilities
www.scimobileapps.com
Copyright Sean Ekins 2010
7. Why are science Apps important?
Exposure to huge audience with “smart phones”
Make science more accessible = >communication
Hardware is powerful
Mobile – take a phone into field and do science
more readily than a laptop
Sturdy
Apps can be a subset of a desktop solution
Bite size chunk of program
www.scimobileapps.com
8. Chemistry Apps
Structure Drawing
Database Access
Chemical Reactions
Biological Data
Biomolecule visualization
Publishers, publications and their management
eBooks
www.scimobileapps.com
9. How do you find useful science apps?
Search in App store
Returns a myriad of Apps many not even
be appropriate
Many are flashcards when you want an
App that does something else
How do you find the right App quickly
No definitive Encyclopedia of Science
Apps
No book on science Apps!!!!
So we started a wiki – stimulate others –
easier to update than a paper
http://slidesha.re/lhyq8s
www.scimobileapps.com
10. http://slidesha.re/lhyq8s
Public Launch
June 21 2011
via chemconnector blog
Twitter, facebook etc.
8 contributers to date!
www.scimobileapps.com
12. Green Solvents – idea
to app in a week
http://slidesha.re/iHbg73
13. The Solvent Selection Guide
23rd June SE attends a session @
Text… this conference
Dr I. Mergelsberg (Merck) described a consortia for solvent selection
which resulted in a document (PDF) hidden on ACS website
14. The Solvent Selection Guide
Lots of data
but how to
make it useful
for chemists?
Chemists see
structures
PDF not
accessible,
small text- too
much data
http://bit.ly/GzQ5ty
15. Making the Free App a Reality
Alex Clark made the App in 3 days
19. A New Challenge
Mid January Pistoia Alliance Ask for volunteers
to present in a Dragon’s Den Scenario Feb 8th at
the RSC
Ideas that will transform Pharma R&D in 2014
So my natural response was :
“If I am going to take part I want to create
something real”
http://bit.ly/wImJtH
http://pistoiaalliance.org/
20. Could an app transform R&D ?
Tuberculosis Kills 1.6-1.7m/yr (~1 every 8 seconds) equivalent to malaria
No new drugs in over 40 yrs
Pipeline is thin and weak BMGF & NIH do not coordinate TB efforts, not
mandating open data.
> 7000 rare diseases
e.g. Jill Wood started a foundation, raises money, awareness, funds
ground breaking research happening globally.
She is in a race against time – what can we do to translate ideas from
bench to patient faster?
How can we help parents and families ?
21. Inspiration
There are many 1000s of diseases
and few with cures
Science Online 2012 on open notebooks and data
overload
Flipboard
Could we create an app
for science like Flipboard?
23. Within about 10 days Alex Clark Created
ODDT to present at the Pistoia meeting
Focused on Tuberculosis, Malaria, HIV/AIDS, Huntington’s Disease,
Sanfilippo Syndrome, and Green Chemistry as topics in version 1
We did not win the competition but had useful feedback – the need to
articulate the value proposition
http://slidesha.re/GzVSPr
24. The Value Proposition
The project is intended to bring together open data in a single aggregated
collection, and then facilitate forming open research teams around this data
Disseminate important information to a highly relevant target audience
Network and discover other researchers with complementary interests, and
opportunities to collaborate
Team members will be able to borrow and reuse a growing collection of
existing Open data.
The community as a whole can debate, contest or endorse data based on
its quality.
The app could also be used as a type of “lab notebook” whereby individual
researchers share links (URLs) to content and the app aggregates these.
http://slidesha.re/weDFLg
25. Latest Layout
9 Panels includes one
on ODDT information
Can use multiple
Twitter accounts
Here is my icon
Stats summary
About App
26. Tap on a panel and look at
Incoming contents
Click here to
endorse or
disapprove
Click here to
follow hyperlink
Incoming is
sorted by time
of creation
34. Exposing rare diseases – creating
communities of researchers and sparking
discussion
My tweets on
recent analyses
and ideas
My Retweets
35. Coming Soon
From idea to alpha testing version in a month
Well on way to delivering a tool for R&D and the
general public
Future versions will allow user to specify topics
Rewards – badges
Image handling – HTML web crawling
Beta version
General release – Post ACS meeting
More ideas that may need funding to cover server etc
- Would you fund us if we posted ODDT on Kickstarter or
Petridish.org or IndieGoGo??
Are there sponsors for specific pages or content?
36. Thank you Alpha
testers
Antony J. Williams
Hans De Winter
Chris Swain
Andrew Lang
Carlo Yuvienco
Paul Reinheimer
Michael S. Lajiness
Nancy Connell
Greta Beekhuis
Joe Hupcey III
Freundlich, Joel
Tanya Parrish
Peter Olinga
ODDT
Peter Caduff
Photo for San Fillipo Syndrome courtesy
of Jill Wood www.jonasjustbegun.org
37. More Information
Please contact us for further details or suggestions at:
aclark@molmatinf.com and ekinssean@yahoo.com
You can learn more about the ODDT app at:
http://www.scimobileapps.com/index.php?
title=Open_Drug_Discovery_Teams
And frequent blogs at http://www.collabchem.com and
http://cheminf20.org/