From Hammett to the Semantic Web

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Keynote presentation given to the UK PhysChem Society in September 2009 at AstraZeneca

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From Hammett to the Semantic Web

  1. 1. From Hammett to the Semantic Web David Leahy
  2. 2. Pyrylium to Pyridinium Salt Conversion RNH2 O R N
  3. 5. Hansch Analysis is not a LFER Log 1/C = k 1 P - k 2 P 2 + k 3  + k 4 Es + k 5
  4. 6. 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
  5. 7. Calculate Descriptors Filter feature request ... Model build request ... Calculate descriptors request ... responses responses responses Planner Model Build Filter Features
  6. 8. Calculate Descriptors Filter feature request ... Model build request ... Calculate descriptors request ... responses responses responses responses responses responses Planner Model Build Filter Features Calculate Descriptors
  7. 9. Meta QSAR: Automation of Decision Making in QSAR Modelling
  8. 10. Scientist Planner Broker Info Agent repository Info Agent repository Info Agent repository Info Agent repository Compute Agent Services Compute Agent Services Parser Agent Web page Web page Web page

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