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Why are we still doing industrial age drug

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  • 1. Why Are We Still Doing Industrial Age Drug Discovery For Neglected Diseases in The Information Age? Sean Ekins Collaborations In Chemistry, Fuquay Varina, NC
  • 2. Some Technologies change faster than we do
  • 3. But Drug Discovery has not changed much in 40 years
  • 4. Because change happens slowly Drug discovery is a very slow race… that needs a kickstart
  • 5. Still valuing the 70’s BLOCKBUSTER model but its changing And of course no treatments for neglected diseases are blockbusters
  • 6. The Old School vs New School screening • • • New School - Many hurdles before in vivo lots of data Yet HTS started in the 1980’s!! Old school – go in vivo at outset – little data New database technologies work well for New school but ..Old School type data ?
  • 7. Drug Discovery Archeology • Still a heavy emphasis on “testing” “doing “ rather than ‘learning’ • Mining data and historic data will increase in value • Data becomes a repurposing opportunity • How do we position databases for this? • What about neglected diseases?
  • 8. Now neglected diseases has big data too
  • 9. A computational window into data and models Should there be more ?
  • 10. But what about small data? • In some cases its all we have • In vivo data is not high throughput V • Small data builds networks http://smalldatagroup.com/
  • 11. Ponder et al., Pharm Res In Press 2013
  • 12. Big Data: Screening for New Tuberculosis Treatments Tested >300,000 molecules >1500 active and non toxic Tested ~2M Published 177 How many will become a new drug? How do we learn from this big data?
  • 13. Small data: Mouse In vivo model data «Tuberculosis» 333 papers in PubMed «Malaria» 301 papers in PubMed
  • 14. Can combining Big and Small data (in vitro, in vivo) help us find better compounds, faster ? Avoid testing as many molecules
  • 15. In vitro data In vivo data Target data ADME/Tox data & Models Connecting data/tools like a TB Spider Drug-like scaffold creation TB Prediction Tools TB Publications
  • 16. Where are the New TB drugs to be found? In vivo actives (yellow)
  • 17. Optimal Mouse properties Optimal TB entry properties Optimal Human properties
  • 18. Filling the toolbox • Who has the data? • Who has the models? • Who has molecules? Drug Discovery Toolbox
  • 19. Hunting for the in vivo data It’s out there.. be patient
  • 20. TB 30 years with little TB mouse in vivo data
  • 21. MoDELS RESIDE IN PAPERS NOT ACCESSIBLE…THIS IS UNDESIRABLE
  • 22. Hunting High and Low for new molecules to test We need to search sources.. From the Oceans… To the ground To the trees To the air.. And do it virtually
  • 23. Time for the New New School Models replace testing Testing = confirming Predict in vivo and in vitro in parallel MULTIDIMENSIONAL Save resources
  • 24. TO BE CONTINUED…
  • 25. Joel S. Freundlich Antony J. Williams Alex M. Clark

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