Mobile Apps for Drug Discovery Antony J. Williams1, Sean Ekins 2,3,4 and Alex M. Clark5                       1Royal   Soc...
A LITTLE BACKGROUND : computer aided drug design                                                 Accelrys UGM 2003        ...
Mobile computing – an opportunity to exploit                   Everything is mobile - Devices smaller    Chemists move fro...
What stimulated this effort?    Williams et al DDT 16:928-939, 2011www.scimobileapps.com
There are many areas for mobile devices / software to impact R&DWilliams et al., In collaborative computational technologi...
Impact on computer aided drug design   Sophisticated software may eventually be available as Apps   So far ..just simple...
Why are science Apps important?      Exposure to huge audience with “smart phones”      Make science more accessible = >...
Chemistry Apps   Structure Drawing   Database Access   Chemical Reactions   Biological Data   Biomolecule visualizati...
How do you find useful science apps?     Search in App store     Returns a myriad of Apps many not even      be appropri...
http://slidesha.re/lhyq8s Public Launch June 21 2011 via chemconnector blog Twitter, facebook etc. 8 contributers to date!...
www.scimobileapps.com
Green Solvents – idea  to app in a week      http://slidesha.re/iHbg73
The Solvent Selection Guide                                       23rd June SE attends a session @     Text…             ...
The Solvent Selection Guide                        Lots of data                        but how to                        m...
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 DrugDiscovery 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...
Could an app transform R&D ?   Tuberculosis Kills 1.6-1.7m/yr (~1 every 8 seconds) equivalent to malaria   No new drugs ...
Inspiration   There are many 1000s of diseases     and few with cures   Science Online 2012 on open notebooks and data  ...
http://slidesha.re/why7gg
Within about 10 days Alex Clark Created      ODDT to present at the Pistoia meetingFocused on Tuberculosis, Malaria, HIV/A...
The Value Proposition   The project is intended to bring together open data in a single aggregated    collection, and the...
Latest Layout9 Panels includes oneon ODDT informationCan use multipleTwitter accountsHere is my icon Stats summary  About ...
Tap on a panel and look at   Incoming contents                        Click here to                        endorse or     ...
Browse through multiple pages of            tweets
Endorse, Disapprove and       Comment
Recent contents                  Click on image to                  open it                  Recent is                  fa...
Content   Click on image to          open it          Ranked content          Content is          currently          anyth...
Tap on a link or image
Be able to download      content
Look at your own statistics
Exposing rare diseases – creatingcommunities of researchers and sparking              discussion                          ...
Coming Soon   From idea to alpha testing version in a month   Well on way to delivering a tool for R&D and the    genera...
Thank you Alpha          testers      Antony J. Williams      Hans De Winter      Chris Swain      Andrew Lang      C...
More Information   Please contact us for further details or suggestions at:    aclark@molmatinf.com and ekinssean@yahoo.c...
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Acs mobile apps for drug discovery-final

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Talk for mobile Apps session ACS sandiego march 2012

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Acs mobile apps for drug discovery-final

  1. 1. 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
  2. 2. A LITTLE BACKGROUND : computer aided drug design Accelrys UGM 2003 19992010 – 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 www.scimobileapps.com
  3. 3. Mobile computing – an opportunity to exploit Everything is mobile - Devices smaller Chemists move from e-notebook – tablet pc – to smart phones / devices iPhone etc What apps could we provide for data, collaboration etc?Williams et al., In collaborative computational technologies for biomedical research 2011Williams – chemistry world May 2010www.scimobileapps.com
  4. 4. What stimulated this effort? Williams et al DDT 16:928-939, 2011www.scimobileapps.com
  5. 5. There are many areas for mobile devices / software to impact R&DWilliams et al., In collaborative computational technologies for biomedical research 2011Arnold and Ekins, PharmacoEconomics 28: 1-5, 2010 Williams et al DDT 16:928-939, 2011www.scimobileapps.com
  6. 6. Impact on computer aided drug design 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 possibilitieswww.scimobileapps.com Copyright Sean Ekins 2010
  7. 7. 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 programwww.scimobileapps.com
  8. 8. Chemistry Apps Structure Drawing Database Access Chemical Reactions Biological Data Biomolecule visualization Publishers, publications and their management eBookswww.scimobileapps.com
  9. 9. 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 http://slidesha.re/lhyq8swww.scimobileapps.com
  10. 10. http://slidesha.re/lhyq8s Public Launch June 21 2011 via chemconnector blog Twitter, facebook etc. 8 contributers to date!www.scimobileapps.com
  11. 11. www.scimobileapps.com
  12. 12. Green Solvents – idea to app in a week http://slidesha.re/iHbg73
  13. 13. The Solvent Selection Guide 23rd June SE attends a session @  Text… this conferenceDr I. Mergelsberg (Merck) described a consortia for solvent selectionwhich resulted in a document (PDF) hidden on ACS website
  14. 14. 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 datahttp://bit.ly/GzQ5ty
  15. 15. Making the Free App a Reality Alex Clark made the App in 3 days
  16. 16. Making the Free App a Reality Bad Good > 2500 downloads
  17. 17. App - connectivity Clark et al., submitted 2012
  18. 18. Open DrugDiscovery Teams (ODDT) http://slidesha.re/xzGhFH
  19. 19. 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 createsomething real” http://bit.ly/wImJtHhttp://pistoiaalliance.org/
  20. 20. 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 ?
  21. 21. 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 appfor science like Flipboard?
  22. 22. http://slidesha.re/why7gg
  23. 23. Within about 10 days Alex Clark Created ODDT 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 proposition http://slidesha.re/GzVSPr
  24. 24. 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
  25. 25. Latest Layout9 Panels includes oneon ODDT informationCan use multipleTwitter accountsHere is my icon Stats summary About App
  26. 26. 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
  27. 27. Browse through multiple pages of tweets
  28. 28. Endorse, Disapprove and Comment
  29. 29. Recent contents Click on image to open it Recent is factoids with a vote count of +1 or better
  30. 30. 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
  31. 31. Tap on a link or image
  32. 32. Be able to download content
  33. 33. Look at your own statistics
  34. 34. Exposing rare diseases – creatingcommunities of researchers and sparking discussion My tweets on recent analyses and ideas My Retweets
  35. 35. Coming Soon 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 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?
  36. 36. 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 ODDT  Peter CaduffPhoto for San Fillipo Syndrome courtesyof Jill Wood www.jonasjustbegun.org
  37. 37. 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_TeamsAnd frequent blogs at http://www.collabchem.com andhttp://cheminf20.org/

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