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. AutoDock Vina is an improved version with superior local search routine and makes use of multicore/multi-CPU computer setups.
With its simple workflow, Rescale's ScaleX platform can be used to run complicated molecular docking sequences using AutoDock Vina in batch mode.
|Simulation Code||AutoDock Vina 22.214.171.124|
|Analysis Type||Molecular Docking & Virtual Screening|
|Description||This is a molecular docking job using Vina 126.96.36.199. 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|
pythonsh $AUTODOCKUTILS/prepare\_receptor4.py -r protein.pdb;
|Estimated Run Time||3 minutes|