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/

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
• 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