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An Example of a Lean Startup: The Past, Present and Future

of the Open Drug Discovery Teams Mobile App

An Example of a Lean Startup: The Past, Present and Future

of the Open Drug Discovery Teams Mobile App

© 2012-2013 Molecular Materials Informatics, Inc.

and Collaborations in Chemistry

April 2013

Sean Ekins1, Alex M. Clark2

1 Collaborations in Chemistry, 5616 Hilltop Needmore Road, Fuquay Varina, NC 27526, U.S.A.2 Molecular Materials Informatics, 1900 St. Jacques

#302, Montreal, Quebec, Canada H3J 2S1.

http://goo.gl/XKa6w

TimelineFeb 2012 – ODDT idea to prototype presented at Pistoia Alliance meeting in London

April 2012 – App Launched and presented at Pistoia Alliance meeting in Boston

July 2012- IndieGoGo Crowdfunding

Aug 2012- ODDT paper published

Oct 2012- Tweeted NCATS compound structures

March 2013 – RSC Sponsors App

http://goo.gl/XKa6w

In the Beginning…The Past

http://goo.gl/XKa6w

When Given a New Challenge How do You Respond?

• Mid January 2012 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://goo.gl/XKa6w

Why it is time to transform R&D – This is just one disease!

• Tuberculosis Kills 1.6-1.7m/yr (~1 every 8 seconds) equivalent to malaria• 1/3rd of worlds population infected!!!!• Extensively drug resistant increasing incidence• No new drugs in over 40 yrs • Drug-drug interactions and Cc-morbidity with HIV

• Recent years have seen increased investment from Bill and Melinda Gates Foundation (BMGF) etc.

• But no impact on new clinical candidates except from pharma• Pipeline is thin and weak• No data sharing on the scale of malaria• Open Source effort in India (OSDD) but no real international traction• Disconnected efforts - CDD, Pharmas, Academia, NIH• BMGF & NIH do not coordinate TB efforts, not mandating open data.

– Result data hoarding – still not learning from failure – thousands of compounds screened and not accessible

http://goo.gl/XKa6w

Motivation• Early 2012: Sean Ekins met Jill Wood at a rare disease

conference• Mother of a child suffering from Sanfillipo Syndrome

- Incidence rate: 1 in 100,000≫• She had to become a scientist, doctor, entrepreneur and

venture capitalist to accelerate a cure

• Finding information shouldn't be so hard...

Jonah's Just BegunPhoenix Nest Biotech

phoenixnestbiotech.com

http://goo.gl/XKa6w

The Problem

• Rare diseases? Neglected markets?• Resources are extremely tight• Cannot afford not to share research

• Drug discovery research is very asymmetric

• Diseases with many wealthy sufferers get most of the attention: great return on investment

>7000 rare diseases

http://goo.gl/XKa6w

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://goo.gl/XKa6w

Why not create an app?

• Can we connect researchers and patients?• Can we create Open Drug Discovery Teams• How do we bring information on diseases to

the people that need it• Can we centralize the data that matters?• Bring social media into rare diseases

http://goo.gl/XKa6w

What influenced design?

• Simple user friendly design concept• Flipping through topics, big buttons, easy to

see on phone and app• Crowdsourcing – use feedback to vote on

topics• Why is there no Flipboard for Science?

http://goo.gl/XKa6w

So I started sketching on my iPad..

http://goo.gl/XKa6w

How would we go about finding these teams?

http://goo.gl/XKa6w

Can we create virtual teams of open researchers – we need a central hub to

integrate open science data

http://goo.gl/XKa6w

Everything is on the cloud and the App becomes the glue for the team and projects

http://goo.gl/XKa6w

How the App should look – note the Flipboard inspiration

http://goo.gl/XKa6w

Sounding Boards are Very Important

• Antony J. Williams VP, Strategic development for ChemSpider at the Royal Society of Chemistry.

• Alex M. Clark is the founder of Molecular Materials Informatics, Inc.

• Alex said he could build the App

http://goo.gl/XKa6w

Within about 10 days Alex 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://goo.gl/XKa6w

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://goo.gl/XKa6w

Getting to the Alpha Version

• Added more topics – Chagas Disease, leishmaniasis

• Added voting• Added Stats page• Added datasheet viewing• ….Find alpha testers

http://goo.gl/XKa6w

2012 ODDT Layout

9 Panels includes one on ODDT information

Can use multiple Twitter accounts Here is my icon

Stats summary

About App

http://goo.gl/XKa6w

In the Beginning.. Summary• App released on Appstore early April

2012• Ran an IndieGoGo crowdfunding

experiment• Presented at ACS, TriConf, Partnering

for Cures in 2012 • Several posters on slideshare and

figshare• Published a paper on ODDT Ekins S,

Clark AM and Williams AJ, Open Drug Discovery Teams: A Chemistry Mobile App for Collaboration, Mol Informatics, 31: 585-597, 2012. http://www.ncbi.nlm.nih.gov/pmc/articles/PMC3503260/pdf/minf0031-0585.pdf

http://goo.gl/XKa6w

Drug Discovery Today, 18: 265-271, 2013

Disrupting Drug Discovery

http://goo.gl/XKa6w

Using ODDT in a Mobile App workflow

Chem-Bio Informatics Journal, 13: 1-18 2013http://goo.gl/XKa6w

The Present

Rare and neglected disease and chemistry Topics – Keeps growing

• Tuberculosis, • Malaria, • Chagas disease, • Leishmaniasis, • HIV/AIDS, • Huntingtons disease, • Sanfilippo syndrome, • Global Genes, • Green Chemistry, • Drug repurposing, • Giant Axonal Neuropathy, • Hunter syndrome, • Real time chemistry, • Hereditary Neuropathy Foundation, • H5N1, • Rare Disease report, • Fibromuscular Dysplasia, • iCancer• ACS Chemical Information

#tuberculosis#malaria#hivaids#huntingtons#sanfilipposyndrome#rarediseases#leishmaniasis#chagas#h5n1#greenchemistry#hhf4gan#MPSII #huntersyndrome

#hunterparents#realtimechem#HNF#raredr#fmdaware#icancer#ACSCINF

http://goo.gl/XKa6w

What can ODDT do?

• Collects Twitter feeds on hashtags for topics• Collects RSS feeds on topics• Allows you to see tweets of molecules and

structure activity data• If you contribute to a topic you are visible in

the app• It can track your contributions to topics• All of the above happens in one App

http://goo.gl/XKa6w

2013 ODDT Layout

Can use multiple Twitter accounts user icon

Stats summary

About App

News feed

Topic panels

http://goo.gl/XKa6w

Tap on a panel and look at Incoming contents

Incoming data is sorted by time of creation

Click on image to open it

Click here to endorse or disapprove

Click here to follow hyperlink

http://goo.gl/XKa6w

Browse through multiple pages of tweets

http://goo.gl/XKa6w

Endorse, Disapprove and Comment

http://goo.gl/XKa6w

Recent contents

Recent factoids with a vote count of +1 or better

http://goo.gl/XKa6w

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

http://goo.gl/XKa6w

Tap on a link or image

http://goo.gl/XKa6w

Be able to download content

http://goo.gl/XKa6w

Look at your own and topic statistics

Own statistics Topic statistics

http://goo.gl/XKa6w

How to use the app• Use it to publish links to your blogs on the topic• Publish your chemistry, Structure activity data that could

help others• Use it to raise awareness of a new paper• Parents / researchers can find out about the disease –

what is current, what has published• Use it to collaborate openly – an open labnotebook• You can curate the data – vote on what matters to you• Share the important findings• Use it for inspiration that crosses diseases and topics• Get rare and neglected disease researchers to use green

chemistry.

http://goo.gl/XKa6w

What is needed

• Break down paywalls to papers– Neglected disease apps could increase visibility of

older content to parent advocates and researchers

• Breaks down walls to data– Only recent data in PubChem etc..rediscovery of

old drugs published previously for TB..(e.g. PNAS Gold et al.)

• Find sponsors who promote openness

http://goo.gl/XKa6w

Busting paywalls

http://goo.gl/XKa6w

Secure sharing

http://goo.gl/XKa6w

Problems can be opportunities

• Rare diseases have small research communities• Less investment than Cancer, CV etc• Published data inaccessible to parents• But..• Apps existing for symptoms disease mgmt• Tight knit communities• Willing to collaborate• Try different approaches • Approaches generalizable, cheap, disruptive..

http://goo.gl/XKa6w

The Solution Schematic

•government•pharma• charity

funding •academics

• startups• foundations

• literature•blogs•open

science

publication

Twitter

• content aggregation

• research communities

Open Drug Discovery TeamsOpen Drug Discovery Teams

#hashtags

RSS Feeds

http://goo.gl/XKa6w

Molecules• ODDT is chemistry aware...opens up a world of possibilities

• ... harvesting chemical data allows many possibilities

http://goo.gl/XKa6w

Chemistry• ODDT understands links chemical data, and has special

viewing, manipulation and collaboration features for molecules and reactions

• Other apps such as the Mobile Molecular DataSheet allow direct tweeting of chemical data with ODDT topic hash tags...

http://goo.gl/XKa6w

The Future

Future• The App becomes a “notebook” for science• Integrate other data sources• PubMed, Google Scholar etc• Add annotation around diseases• Becomes a database of chemistry and biology

data around the diseases that is open• Link to tools that enable drug discovery by

anyone• Could we add docking and QSAR models etc.• Rewards / badges

http://goo.gl/XKa6w

Logical next steps• ODDT customizable by 7000 diseases• Imagine each rare disease community as app – with access to

private and public data (DDT)• Make more data available as apps or publish in apps.• Reuse data – mash up – find new ways to use- apps facilitate• e.g. GSK just announced 200 TB cpds to be public - content could be

pushed out in ODDT• NCATS 58 molecules from Pharmas- no structures – published in

ODDT

• Show examples of drug discovery by mobile device• Show how hypothesis from one disease can apply elsewhere• Demonstrate repurposing by app

http://goo.gl/XKa6w

Where to next• ODDT is an experimental project

• Sponsorship:

• App is free, data is totally open

• Potentially valuable intellectual property

• Know of a rare or neglected disease with an online community?

We can add a new topic

• Know anyone who is interested in sponsoring projects to increase awareness of rare or neglected diseases?

Contact us!http://goo.gl/XKa6w

Future Developments

• The Open Drug Discovery Teams project is currently a minimum viable product

• New developments are happening fast, e.g.

- More topics

- New data sources

- Advanced cheminformatics

• Your feedback is welcome. Download the app, try it out, and get in touch!

http://goo.gl/XKa6w

Data to Appify?

• If you have Drug Discovery data or ideas that could be turned into an app please let us know

• Alex Clark has developed these other Apps

http://goo.gl/XKa6w

Availability

•Open Drug Discovery Teams (ODDT) is available free from the Apple iTunes AppStore

•http://itunes.apple.com/app/oddt/id517000016

•http://molmatinf.com/products.htmlhttp://goo.gl/XKa6w

In the literature• Ekins S, Clark AM and Williams AJ, Open Drug Discovery Teams: A

Chemistry Mobile App for Collaboration, Mol Informatics, 31: 585-597, 2012. http://www.ncbi.nlm.nih.gov/pmc/articles/PMC3503260/pdf/minf0031-0585.pdf

• Clark AM, Williams AJ and Ekins S, Cheminformatics workflows using mobile apps, Chem-Bio Informatics Journal, 13: 1-18 2013. https://www.jstage.jst.go.jp/article/cbij/13/0/13_1/_pdf

• Ekins S, Clark AM and Williams AJ, Incorporating Green Chemistry Concepts into Mobile Applications and their potential uses, ACS Sustain Chem Eng, 1. 8-13, 2013.http://pubs.acs.org/doi/pdf/10.1021/sc3000509

• Ekins S, Waller CL, Bradley MP, Clark AM and Williams AJ, Four disruptive strategies for removing drug discovery bottlenecks, Drug Discovery Today, 18: 265-271, 2013.

http://goo.gl/XKa6w

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More InformationMore Information

@aclarkxyz@collabchem

© 2012 Molecular Materials Informatics, Inc.

and Collaborations in Chemistry

http://oddt.nethttp://molmatinf.com/oddt.htmlhttp://cheminf20.orghttp://collabchem.com

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