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/
Below are lists the functionality that will be required from each of the applications in order to perform the workflow diagramed above.
- Support for AutoDock input generation
- Ability to visualize biomolecules
- Ability to visualize multiple molecules simultaneously
- Support for storing/retreiving docking results
- Support for fingerprint similarity queries
- RPC API for querying molecules from Avogadro
- Support for submiting AutoDock-Vina jobs
- Allow user to open all result files in Avogadro