Molecular Docking using PyRx and AutoDock/Vina

Описание: This video tutorial explains molecular docking using AutoDock Vina, AutoDock, Chimera, PyRx, PyMOL, and LigPlot+ (or LigPlus). The target molecule was retrieved from PDB and ligand molecule from PubChem databases. Public URL for the sources and tools are below,

RCSB PDB - Depository for macromolecules
https://www.rcsb.org/
NCBI PubChem - Depository for small molecules
https://pubchem.ncbi.nlm.nih.gov/
Chimera - For molecule manipulation and visualization
https://www.cgl.ucsf.edu/chimera/down...
PyRx (includes AutoDock Vina) - Grapical interface to AutoDock
https://sourceforge.net/projects/pyrx/
AutoDock4 - For target-ligand docking (optional)
http://autodock.scripps.edu/downloads
PyMOL - Molecule visualization and exporting
https://pymol.org/2/
LigPlot+ - 2D plot & 3D target-ligand interaction visualization
https://www.ebi.ac.uk/thornton-srv/so...

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