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.

Overview

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
• RPC API for querying molecules from Avogadro

MoleQueue

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