AutoDock Workflow Demo

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This page gives a demonstration of using the OpenChemistry suite of applications to simplify the preparation, execution, and analysis of docking studies.

The AutoDock-Vina program is available from: http://vina.scripps.edu/

Overview

OpenChemistry AutoDock Workflow Diagram.png

Required Functionality

Below are lists the functionality that will be required from each of the applications in order to perform the workflow diagramed above.

Avogadro

  • Support for AutoDock input generation
  • Ability to visualize biomolecules
  • Ability to visualize multiple molecules simultaneously

ChemData

  • Support for storing/retreiving docking results
  • Support for fingerprint similarity queries
  • RPC API for querying molecules from Avogadro

MoleQueue

  • Support for submiting AutoDock-Vina jobs
  • Allow user to open all result files in Avogadro
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