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Automating Drug Design Nov 13th 2009 97
Automating Drug Design Nov 13th 2009 97
Automating Drug Design Nov 13th 2009 97
Automating Drug Design Nov 13th 2009 97
Automating Drug Design Nov 13th 2009 97
Automating Drug Design Nov 13th 2009 97
Automating Drug Design Nov 13th 2009 97
Automating Drug Design Nov 13th 2009 97
Automating Drug Design Nov 13th 2009 97
Automating Drug Design Nov 13th 2009 97
Automating Drug Design Nov 13th 2009 97
Automating Drug Design Nov 13th 2009 97
Automating Drug Design Nov 13th 2009 97
Automating Drug Design Nov 13th 2009 97
Automating Drug Design Nov 13th 2009 97
Automating Drug Design Nov 13th 2009 97
Automating Drug Design Nov 13th 2009 97
Automating Drug Design Nov 13th 2009 97
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Automating Drug Design Nov 13th 2009 97

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  • 1. Automating Drug Design David Leahy
  • 2. Competitive Workflow QSAR Example
  • 3. Calculate Descriptors Filter feature request ... Model build request ... Calculate descriptors request ... responses responses responses QSAR Agent Model Build Filter Features
  • 4. Calculate Descriptors Filter feature request ... Model build request ... Calculate descriptors request ... responses responses responses responses responses responses QSAR Agent Model Build Filter Features Calculate Descriptors
  • 5.  
  • 6. Open QSAR
    • Wombat Database (thanks to Tudor Oprea) ‏
      • First 80 data sets (human, n >75, Range > 2 Logs) ‏
      • Miscellaneous (HSA, Herg, CHI, Cl I ) ‏
    • Descriptors
      • CDK, CDL, MOPAC, HQSAR, E-State, H-State, LSER, AlogP, XlogP
    • Filter Feature
      • Hall method
    • Model Building (Continuous) ‏
      • RNN, Rlinear, Rpart, RPLS, GUIDE
  • 7. Data repository Model repository Service Repository QSAR Agent Bus Controller User Info Agent Info Agent Compute Agent Compute Agent Meta QSAR Agent
  • 8. Open QSAR
    • Community resource for QSAR modelling
    • Aggregated structure-property data
    • Model repository
    • User data and agents
    • Meta QSAR analysis
    • Multi-property prediction
    http://www.openqsar.com/
  • 9. Open QSAR. Work in Progress
    • MOAQ Study
      • WOMBAT and ChEMBL databases
      • Classification Model Analysis
      • Temporal QSAR
      • Domain of applicability and local models
    • Open QSAR
      • Data submission and prediction
      • New QSAR agents as Inkspot workflows
  • 10. Amazon Bus Server Amazon Worker Servers MS Azure Worker Servers Security Virtual Teams Inkspot Science Sci Software Services Workflow Cloud
  • 11. Inkspot Science Agents
  • 12. Inkspot Install to Azure
  • 13. Data repository Inkspot Service Repository EC2 Azure QSAR Agent Bus Controller Compute Agent Compute Agent Info Agent Info Agent Meta QSAR Agent Multi-Objective Optimisation Agent
  • 14. Objective Space Feature Space Structure Space QSAR Model
  • 15. Forager Particle Swarm Optimiser Project RTP Scale new leads Optimise Search Get Model
  • 16. Colonist Reduced Graph Genetic Algorithm Project RTP Scale Feature Space Solutions Founder population Optimised Leads Optimise Structure Search Get Model Colonist Build QSAR Structure Property Database
  • 17. Data repository Inkspot Service Repository EC2 Azure QSAR Agent Bus Controller Info Agent Info Agent Compute Agent Compute Agent Meta QSAR Agent Meta QSAR Agent MOO Agent Docking Agent HTS Analysis Agent Virtual Screening Agent Compute Agent Compute Agent
  • 18. “ The Discovery Bus is not a tool for users. It is a system for doing drug design independent of any user” The ambition is a step-change in productivity arising from breaking the link between human effort and drug discovery output.

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