Talk for mobile Apps session ACS sandiego march 2012

1. Mobile Apps for Drug Discovery
Antony J. Williams1, Sean Ekins 2,3,4 and Alex M. Clark5
1Royal Society of Chemistry, Wake Forest, NC 27587
2Collaborations in Chemistry, Fuquay Varina, NC 27526.
3Department of Pharmacology, University of Medicine & Dentistry of New Jersey-Robert Wood Johnson
Medical School, Piscataway, NJ.
4School of Pharmacy, Department of Pharmaceutical Sciences, University of Maryland, Baltimore, MD.
5Molecular 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

11. 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

16. Making the Free App a Reality
Bad Good
> 2500 downloads

17. App - connectivity
Clark et al., submitted 2012

18. Open Drug
Discovery Teams
(ODDT)
http://slidesha.re/xzGhFH

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?

22. http://slidesha.re/why7gg

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

27. Browse through multiple pages of
tweets

28. Endorse, Disapprove and
Comment

29. Recent contents
Click on image to
open it
Recent is
factoids with
a vote count
of +1 or
better

30. Content Click on image to
open it
Ranked content
Content is
currently
anything with
a vote
count of +1 or
better, sorted
by most
popular first

31. Tap on a link or image

32. Be able to download
content

33. Look at your own statistics

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_Dru
g_Discovery_Teams
And frequent blogs at http://www.collabchem.com and
http://cheminf20.org/