1. 1 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 Ekins 1, Alex M. Clark 2 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

2. Timeline Feb 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

3. In the Beginning…The Past http://goo.gl/XKa6w

4. 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 8 th 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

5. 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

6. 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 Begun Phoenix Nest Biotech phoenixnestbiotech.com http://goo.gl/XKa6w

7. 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

8. 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

9. 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

10. 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

11. So I started sketching on my iPad.. http://goo.gl/XKa6w

12. How would we go about finding these teams? http://goo.gl/XKa6w

13. Can we create virtual teams of open researchers – we need a central hub to integrate open science data http://goo.gl/XKa6w

14. Everything is on the cloud and the App becomes the glue for the team and projects http://goo.gl/XKa6w

15. How the App should look – note the Flipboard inspiration http://goo.gl/XKa6w

16. 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

17. 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

18. 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

19. 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

20. 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

21. 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/ar ticles/PMC3503260/pdf/minf0031- 0585.pdf http://www.ncbi.nlm.nih.gov/pmc/ar ticles/PMC3503260/pdf/minf0031- 0585.pdf http://goo.gl/XKa6w

22. Drug Discovery Today, 18: 265-271, 2013 Disrupting Drug Discovery http://goo.gl/XKa6w

23. Using ODDT in a Mobile App workflow Chem-Bio Informatics Journal, 13: 1-18 2013 http://goo.gl/XKa6w

24. The Present

25. 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

26. 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

27. 2013 ODDT Layout http://goo.gl/XKa6w

28. Tap on a panel and look at Incoming contents Click here to endorse or disapprove Click here to follow hyperlink http://goo.gl/XKa6w

29. Browse through multiple pages of tweets http://goo.gl/XKa6w

30. Endorse, Disapprove and Comment http://goo.gl/XKa6w

31. Recent contents http://goo.gl/XKa6w

32. Content http://goo.gl/XKa6w

33. Tap on a link or image http://goo.gl/XKa6w

34. Be able to download content http://goo.gl/XKa6w

35. Look at your own and topic statistics Own statisticsTopic statistics http://goo.gl/XKa6w

36. 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

37. 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

38. Busting paywalls http://goo.gl/XKa6w

39. Secure sharing http://goo.gl/XKa6w

40. 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

41. The Solution Schematic government pharma charity funding academics startups foundations literature blogs open science publication Twitter content aggregation research communities Open Drug Discovery Teams #hashtags RSS Feeds http://goo.gl/XKa6w

42. Molecules ODDT is chemistry aware...opens up a world of possibilities... harvesting chemical data allows many possibilities http://goo.gl/XKa6w

43. 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

44. The Future

45. 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

46. 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

47. 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

48. 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

49. 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

50. 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.html http://goo.gl/XKa6w

51. 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 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 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/sc3000509http://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

52. 52 More Information @aclarkxyz @collabchem © 2012 Molecular Materials Informatics, Inc. and Collaborations in Chemistry http://oddt.net http://molmatinf.com/oddt.html http://cheminf20.org http://collabchem.com http://goo.gl/XKa6w