mobile apps for drug discovery

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

Flipboard

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: 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/