Autodock Vina Example

Autodock Vina is generally used to model molecular docking and for virtual screening; a process important for drug discovery and other molecular analysis.


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Simulation Code Autodock Vina 4.2.5.1
Analysis Type Molecular Docking & Virtual Screening
Description This is a molecular docking job using Vina 4.2.5.1. It first prepares the .pdb files and turns them into .pdbqt files required by Vina using the AutoDock utilities. It then runs AutoDock Vina using the conf.txt file.
Suggested Hardware Titanium / 4 cores
Command
pythonsh $AUTODOCKUTILS/prepare\_receptor4.py -r protein.pdb;
pythonsh $AUTODOCKUTILS/prepare\_ligand4.py -l ligand.pdb;
vina --config conf.txt
Estimated Run Time 3 minutes