From Hammett to the Semantic Web David Leahy

Pyrylium to Pyridinium Salt Conversion RNH2 O R N

Hansch Analysis is not a LFER Log 1/C = k 1 P - k 2 P 2 + k 3  + k 4 Es + k 5

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

Calculate Descriptors Filter feature request ... Model build request ... Calculate descriptors request ... responses responses responses Planner Model Build Filter Features

Calculate Descriptors Filter feature request ... Model build request ... Calculate descriptors request ... responses responses responses responses responses responses Planner Model Build Filter Features Calculate Descriptors

Meta QSAR: Automation of Decision Making in QSAR Modelling

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