Meta QSAR David Leahy
Structures Data Descriptor Descriptor Descriptor Descriptor Test Set Filter Filter Filter Filter Model Model Model Model T...
Calculate Descriptors Filter feature request ... Model build request ... Calculate descriptors request ... responses respo...
Calculate Descriptors Filter feature request ... Model build request ... Calculate descriptors request ... responses respo...
 
Meta QSAR. Methods <ul><li>Wombat Database (thanks to Tudor) </li><ul><li>First 80 data sets (human, n >75, Range > 2 Logs)
Miscellaneous (HSA, Herg, CHI, Cl I ) </li></ul><li>Descriptors </li><ul><li>CDK, CDL, MOPAC, HQSAR, E-State, H-State, LSE...
 
Model Assessment & Selection <ul><li>Validity </li><ul><li>Statistical tests
y-scrambling </li></ul><li>Stability
Domain of Application </li></ul>
 
 
 
 
 
 
 
Meta QSAR: Automation of Decision Making in QSAR Modelling
Mother of All QSAR Study <ul><li>Expand data series </li><ul><li>Wombat Database (~ 1000 datasets)
EBI Stardrop Database (~2-3000 datasets)
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Meta QSAR

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Presentation on using the Discovery Bus to develop a new field of research, "Meta QSAR" the comparative study of QSAR modelling methodology. Given at UK QSAR Society meeting at Syngenta October 22nd 2009

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Meta QSAR

  1. 1. Meta QSAR David Leahy
  2. 2. Structures Data Descriptor Descriptor Descriptor Descriptor Test Set Filter Filter Filter Filter Model Model Model Model Transform Transform Train Train Predict Predict Predict Predict Predict Predict Predict Predict
  3. 3. Calculate Descriptors Filter feature request ... Model build request ... Calculate descriptors request ... responses responses responses Planner Model Build Filter Features
  4. 4. Calculate Descriptors Filter feature request ... Model build request ... Calculate descriptors request ... responses responses responses responses responses responses Planner Model Build Filter Features Calculate Descriptors
  5. 6. Meta QSAR. Methods <ul><li>Wombat Database (thanks to Tudor) </li><ul><li>First 80 data sets (human, n >75, Range > 2 Logs)
  6. 7. Miscellaneous (HSA, Herg, CHI, Cl I ) </li></ul><li>Descriptors </li><ul><li>CDK, CDL, MOPAC, HQSAR, E-State, H-State, LSER, AlogP, XlogP </li></ul><li>Filter Feature </li><ul><li>Hall method </li></ul><li>Model Building (Continuous) </li><ul><li>RNN, Rlinear, Rpart, RPLS, GUIDE </li></ul></ul>
  7. 9. Model Assessment & Selection <ul><li>Validity </li><ul><li>Statistical tests
  8. 10. y-scrambling </li></ul><li>Stability
  9. 11. Domain of Application </li></ul>
  10. 19. Meta QSAR: Automation of Decision Making in QSAR Modelling
  11. 20. Mother of All QSAR Study <ul><li>Expand data series </li><ul><li>Wombat Database (~ 1000 datasets)
  12. 21. EBI Stardrop Database (~2-3000 datasets)
  13. 22. 0.5 million models, 25 years </li></ul><li>Clouds </li><ul><li>Amazon EC2
  14. 23. 100 Microsoft Azure nodes </li></ul><li>New methods </li><ul><li>Simpler to add, any technology </li></ul></ul>
  15. 24. Amazon Master Server Amazon Worker Servers Azure Worker Servers Security Virtual Teams Inkspot Science Sci Software Services Workflow Cloud
  16. 25. Inkspot Science Agents
  17. 26. Inkspot Install to Azure
  18. 27. Work in Progress <ul><li>MOAQ Study </li><ul><li>Classification Model Analysis
  19. 28. Domain of applicability and local models
  20. 29. Temporal QSAR </li></ul><li>Open QSAR </li><ul><li>MOAQ Results on-line
  21. 30. New methods install and benchmark
  22. 31. New data series
  23. 32. Property prediction </li></ul></ul>

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