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Molecular docking is a computational approach used to predict the binding of molecules, referred to as ligands, to appropriate receptor proteins. It is a tool utilized for various computational purposes, including drug discovery.
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Molecular docking is one of the most frequently used methods in structure-based drug design, due to its ability to predict the binding-conformation of small molecule ligands to the appropriate target binding site.
In a simple definition, docking is a molecular modeling technique that is used to predict how a protein (enzyme) interacts with small molecules (ligands).
or docking station : a device in which a smartphone, digital camera, etc., is placed for charging, accessing a power supply, or connecting to another electronic device
docking (plural dockings) The process of cutting off or trimming the tail or ears of an animal. (nautical) The securing of a vessel to the quayside with cables. (astronautics) The process of connecting one spacecraft to another.
Docking and molecular dynamics serve different roles in drug discovery, combining speed, scale, and realism for better binding predictions.