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

1. Meta QSAR David Leahy

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

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

11. Domain of Application

19. Meta QSAR: Automation of Decision Making in QSAR Modelling

21. EBI Stardrop Database (~2-3000 datasets)

24. Amazon Master Server Amazon Worker Servers Azure Worker Servers Security Virtual Teams Inkspot Science Sci Software Services Workflow Cloud

25. Inkspot Science Agents

26. Inkspot Install to Azure

28. Domain of applicability and local models

30. New methods install and benchmark

31. New data series

32. Property prediction