acs mobile apps for drug discovery-final
DESCRIPTION
Talk for mobile Apps session ACS sandiego march 2012TRANSCRIPT
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
A LITTLE BACKGROUND : computer aided drug design
Accelrys UGM 2003
www.scimobileapps.com
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
1999
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
What stimulated this effort?
www.scimobileapps.com
Williams et al DDT 16:928-939, 2011
Arnold and Ekins, PharmacoEconomics 28: 1-5, 2010
There are many areas for mobile devices / software to impact R&D
www.scimobileapps.com
Williams et al., In collaborative computational technologies for biomedical research 2011
Williams et al DDT 16:928-939, 2011
Impact on computer aided drug design
Copyright Sean Ekins 2010
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
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
Chemistry Apps
Structure Drawing
Database Access
Chemical Reactions
Biological Data
Biomolecule visualization
Publishers, publications and their management
eBooks
www.scimobileapps.com
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
www.scimobileapps.com
http://slidesha.re/lhyq8s
Public Launch
June 21 2011
via chemconnector blog
Twitter, facebook etc.
8 contributers to date!
www.scimobileapps.com
http://slidesha.re/lhyq8s
www.scimobileapps.com
Green Solvents – idea to app in a week
http://slidesha.re/iHbg73
The Solvent Selection Guide
Text… 23rd June SE attends a session @
this conference
Dr I. Mergelsberg (Merck) described a consortia for solvent selection
which resulted in a document (PDF) hidden on ACS website
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
Making the Free App a Reality
Alex Clark made the App in 3 days
Making the Free App a Reality
Bad Good
> 2500 downloads
App - connectivity
Clark et al., submitted 2012
Open Drug Discovery Teams
(ODDT) http://slidesha.re/xzGhFH
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://pistoiaalliance.org/
http://bit.ly/wImJtH
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 ?
Inspiration
There are many 1000s of diseases
and few with cures
Science Online 2012 on open notebooks and data overload
Could we create an app
for science like Flipboard?
http://slidesha.re/why7gg
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
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
Latest Layout
9 Panels includes one on ODDT information
Can use multiple Twitter accounts Here is my icon
Stats summary
About App
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
Browse through multiple pages of tweets
Endorse, Disapprove and Comment
Recent contents
Click on image to open it
Recent is factoids with a vote count of +1 or better
Content
Ranked content
Click on image to open it
Content is currently anything with a vote count of +1 or better, sorted by most popular first
Tap on a link or image
Be able to download content
Look at your own statistics
Exposing rare diseases – creating communities of researchers and sparking
discussion
My tweets on recent analyses and ideas
My Retweets
Coming Soon
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?
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
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
Peter Caduff
ODDT Photo for San Fillipo Syndrome courtesy of Jill Wood www.jonasjustbegun.org
More Information
Please contact us for further details or suggestions at: [email protected] and [email protected]
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/