NMR Automatic Structure Verficiation

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Alex Drijver (ChemAxon) provides an overview of this potential Pistoia Alliance working group during the "Dragons' Den" session at the Pistoia Alliance Conference in Boston, MA, on April 24, 2012.

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NMR Automatic Structure Verficiation

  1. 1. The Pistoia ASV Project ... An Emerging Vehicle for Collaboration: NMR Spectra data exchange The Pistoia Alliance Alex Drijver on behalf of John Hollerton, Giles Ratcliffe and John WisePistoia Conference http://pistoiaalliance.org24th April 2012
  2. 2. What’s up doc? „Too much data ... ?” „No, too little time ...” „For what?” „To analyze the NMR data on compounds I buy for screening..”
  3. 3. If only I had ... ASV The small print .. Automatic Structure Verification ...
  4. 4. What’s up doc? „Too much data ... ?” „No, too little ...” „For what?” „To make a reliable algorithm that will validate structures based on NMR spectra”
  5. 5. What if... A data set of qualified structures and NMR spectra existed Contributed by pharma (or other) = chemical diversity Available to software developers With a control set for validation
  6. 6. The Money bit Data contributed free of charge Data available free of charge Data curator and program administrator Cost of labor and of system say 1 FTE/year @ $120,000 Open contribution (money and structures) Systematic/pragmatic
  7. 7. Rules• Contribution of data based on size (issue of how to measure)• Only participating providers of data can get the validation data set• No limitation on who can use the test set• ASV’s sold on commercial terms• Financial contribution needed for maintaining the infrastructure
  8. 8. WIFM • Pharma – Time - which is money  • Software providers – Industry relevant software – which means money  • CROs – Could provide value-add from validating structures prior to sale – which means money 

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