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1An Example of a Lean Startup: The Past,Present and Futureof the Open Drug Discovery Teams MobileApp© 2012-2013 Molecular Materials Informatics, Inc.and Collaborations in ChemistryApril 2013Sean Ekins1, Alex M. Clark21Collaborations in Chemistry, 5616 Hilltop Needmore Road,Fuquay Varina, NC 27526, U.S.A.2Molecular Materials Informatics, 1900 St. Jacques #302,Montreal, Quebec, Canada H3J 2S1.http://goo.gl/XKa6w

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TimelineFeb 2012 – ODDT idea to prototype presented at PistoiaAlliance meeting in LondonApril 2012 – App Launched and presented at Pistoia Alliancemeeting in BostonJuly 2012- IndieGoGo CrowdfundingAug 2012- ODDT paper publishedOct 2012- Tweeted NCATS compound structuresMarch 2013 – RSC Sponsors Apphttp://goo.gl/XKa6w

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In the Beginning…ThePasthttp://goo.gl/XKa6w

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When Given a New Challenge Howdo You Respond?• Mid January 2012 Pistoia Alliance Ask forvolunteers to present in a Dragon’s DenScenario Feb 8that 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 createsomething real”http://goo.gl/XKa6w

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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 GatesFoundation (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 compoundsscreened and not accessiblehttp://goo.gl/XKa6w

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Motivation• Early 2012: Sean Ekins met Jill Wood at a rare diseaseconference• Mother of a child suffering from Sanfillipo Syndrome- Incidence rate: 1 in 100,000≫• She had to become a scientist, doctor, entrepreneur andventure capitalist to accelerate a cure• Finding information shouldnt be so hard...Jonahs Just BegunPhoenix Nest Biotechphoenixnestbiotech.comhttp://goo.gl/XKa6w

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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 getmost of the attention: great return oninvestment>7000 rare diseaseshttp://goo.gl/XKa6w

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Inspiration• There are many 1000s of diseasesand few with cures• Science Online 2012 on open notebooks anddata overload• Flipboard• Could we create an appfor science like Flipboard?http://goo.gl/XKa6w

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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 tothe people that need it• Can we centralize the data that matters?• Bring social media into rare diseaseshttp://goo.gl/XKa6w

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What influenced design?• Simple user friendly design concept• Flipping through topics, big buttons, easy tosee on phone and app• Crowdsourcing – use feedback to vote ontopics• Why is there no Flipboard for Science?http://goo.gl/XKa6w

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

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How would we go about findingthese teams?http://goo.gl/XKa6w

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Can we create virtual teams of openresearchers – we need a central hub tointegrate open science datahttp://goo.gl/XKa6w

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Everything is on the cloud and the Appbecomes the glue for the team and projectshttp://goo.gl/XKa6w

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How the App should look – note theFlipboard inspirationhttp://goo.gl/XKa6w

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Sounding Boards are VeryImportant• Antony J. Williams VP, Strategicdevelopment for ChemSpider atthe Royal Society of Chemistry.• Alex M. Clark is the founder ofMolecular Materials Informatics,Inc.• Alex said he could build the Apphttp://goo.gl/XKa6w

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Within about 10 days Alex CreatedODDT to present at the Pistoia meetingFocused on Tuberculosis, Malaria, HIV/AIDS, Huntington’s Disease,Sanfilippo Syndrome, and Green Chemistry as topics in version 1We did not win the competition but had useful feedback – the need toarticulate the value propositionhttp://goo.gl/XKa6w

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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, andopportunities to collaborate• Team members will be able to borrow and reuse a growing collection of existingOpen 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 individualresearchers share links (URLs) to content and the app aggregates these.http://goo.gl/XKa6w

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Getting to the Alpha Version• Added more topics – Chagas Disease,leishmaniasis• Added voting• Added Stats page• Added datasheet viewing• ….Find alpha testershttp://goo.gl/XKa6w

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2012 ODDT Layout9 Panels includesone on ODDTinformationCan use multipleTwitter accountsHere is my iconStats summaryAbout Apphttp://goo.gl/XKa6w

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In the Beginning.. Summary• App released on Appstore early April2012• Ran an IndieGoGo crowdfundingexperiment• Presented at ACS, TriConf, Partneringfor Cures in 2012• Several posters on slideshare andfigshare• Published a paper on ODDT Ekins S,Clark AM and Williams AJ, Open DrugDiscovery Teams: A Chemistry MobileApp for Collaboration, MolInformatics, 31: 585-597, 2012.http://www.ncbi.nlm.nih.gov/pmc/articles/PMC3503260/pdf/minf0031-0585.pdfhttp://goo.gl/XKa6w

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

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

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The Present

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Rare and neglected disease andchemistry 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#ACSCINFhttp://goo.gl/XKa6w

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What can ODDT do?• Collects Twitter feeds on hashtags for topics• Collects RSS feeds on topics• Allows you to see tweets of molecules andstructure activity data• If you contribute to a topic you are visible inthe app• It can track your contributions to topics• All of the above happens in one Apphttp://goo.gl/XKa6w

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2013 ODDT LayoutCan use multipleTwitter accountsuser iconStats summaryAbout AppNews feedTopic panelshttp://goo.gl/XKa6w

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Tap on a panel and look atIncoming contentsIncoming data is sortedby time of creationClick on image toopen itClick here to endorseor disapproveClick here to followhyperlinkhttp://goo.gl/XKa6w

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Browse through multiple pages oftweetshttp://goo.gl/XKa6w

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Endorse, Disapprove andCommenthttp://goo.gl/XKa6w

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Recent contentsRecentfactoids with avote count of +1or betterhttp://goo.gl/XKa6w

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ContentClick on image toopen itRankedcontentContent iscurrentlyanything with avotecount of +1 orbetter, sorted bymost popularfirsthttp://goo.gl/XKa6w

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Tap on a link or imagehttp://goo.gl/XKa6w

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Be able to download contenthttp://goo.gl/XKa6w

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Look at your own and topicstatisticsOwn statistics Topic statisticshttp://goo.gl/XKa6w

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How to use the app• Use it to publish links to your blogs on the topic• Publish your chemistry, Structure activity data that couldhelp 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 greenchemistry.http://goo.gl/XKa6w

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What is needed• Break down paywalls to papers– Neglected disease apps could increase visibility ofolder content to parent advocates andresearchers• Breaks down walls to data– Only recent data in PubChem etc..rediscovery ofold drugs published previously for TB..(e.g. PNASGold et al.)• Find sponsors who promote opennesshttp://goo.gl/XKa6w

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Bustingpaywallshttp://goo.gl/XKa6w

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Securesharinghttp://goo.gl/XKa6w

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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

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The Solution Schematic• government• pharma• charityfunding • academics• startups• foundations• literature• blogs• open sciencepublicationTwitter• contentaggregation• researchcommunitiesOpen Drug Discovery Teams#hashtagsRSS Feedshttp://goo.gl/XKa6w

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

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Chemistry• ODDT understands links chemical data, and has specialviewing, manipulation and collaboration features formolecules and reactions• Other apps such as the Mobile MolecularDataSheet allow direct tweeting ofchemical data with ODDT topic hash tags...http://goo.gl/XKa6w

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The Future

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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 biologydata around the diseases that is open• Link to tools that enable drug discovery byanyone• Could we add docking and QSAR models etc.• Rewards / badgeshttp://goo.gl/XKa6w

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Logical next steps• ODDT customizable by 7000 diseases• Imagine each rare disease community as app – with access toprivate 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 bepushed out in ODDT• NCATS 58 molecules from Pharmas- no structures – published inODDT• Show examples of drug discovery by mobile device• Show how hypothesis from one disease can apply elsewhere• Demonstrate repurposing by apphttp://goo.gl/XKa6w

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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 toincrease awareness of rare or neglected diseases?Contact us!http://goo.gl/XKa6w

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Future Developments• The Open Drug Discovery Teams project is currently aminimum viable product• New developments are happening fast, e.g.- More topics- New data sources- Advanced cheminformatics• Your feedback is welcome. Download the app, try itout, and get in touch!http://goo.gl/XKa6w

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Data to Appify?• If you have Drug Discovery data or ideas thatcould be turned into an app please let usknow• Alex Clark has developed these other Appshttp://goo.gl/XKa6w

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Availability•Open Drug Discovery Teams (ODDT) is available freefrom the Apple iTunes AppStore•http://itunes.apple.com/app/oddt/id517000016•http://molmatinf.com/products.htmlhttp://goo.gl/XKa6w

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In the literature• Ekins S, Clark AM and Williams AJ, Open Drug Discovery Teams: AChemistry 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 usingmobile 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 ChemistryConcepts into Mobile Applications and their potential uses, ACS SustainChem 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 disruptivestrategies for removing drug discovery bottlenecks, Drug Discovery Today,18: 265-271, 2013.http://goo.gl/XKa6w

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52More Information@aclarkxyz@collabchem© 2012 Molecular Materials Informatics, Inc.and Collaborations in Chemistryhttp://oddt.nethttp://molmatinf.com/oddt.htmlhttp://cheminf20.orghttp://collabchem.comhttp://goo.gl/XKa6w