mobile apps for drug discovery
DESCRIPTION
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.TRANSCRIPT
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 molecules2011 – I buy an iPhone2012 – This presentation is what has happened since
1999
Mobile computing – an opportunity to exploitEverything is mobile - Devices smallerEverything is mobile - Devices smaller
Chemists move from e-notebook – tablet pc – to smart phones / devices Chemists move from e-notebook – tablet pc – to smart phones / devices iPhone etciPhone etc
What apps could we provide for data, collaboration etc?What apps could we provide for data, collaboration etc?
Williams et al., In collaborative computational technologies for biomedical research 2011Williams – chemistry world May 2010
www.scimobileapps.com
What stimulated this effort?
www.scimobileapps.comWilliams 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 LaunchJune 21 2011via chemconnector blogTwitter, 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 isfactoids with a vote count of +1 or better
Content
Ranked content
Click on image to open it
Content is currently anything with a votecount 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
ODDTPhoto 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/