From Hammett to the Semantic Web
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The document discusses several topics related to quantitative structure-activity relationship (QSAR) modeling including: 1) A chemical reaction converting pyrylium to pyridinium salt. 2) Hansch analysis, which is not a linear free energy relationship, and includes terms for various molecular properties. 3) A diagram depicting the workflow for QSAR modeling which includes steps for calculating descriptors, filtering features, building models, and making predictions. 4) The concept of a "Meta QSAR" system for automating decision making in QSAR modeling through various software agents.
From Hammett to the Semantic Web
- 1. From Hammett to the Semantic Web David Leahy
- 2. Pyrylium to Pyridinium Salt Conversion RNH2 O R N
- 5. Hansch Analysis is not a LFER Log 1/C = k 1 P - k 2 P 2 + k 3 + k 4 Es + k 5
- 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
- 7. Calculate Descriptors Filter feature request ... Model build request ... Calculate descriptors request ... responses responses responses Planner Model Build Filter Features
- 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
- 9. Meta QSAR: Automation of Decision Making in QSAR Modelling
- 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