AutoDock Workflow Demo

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/

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