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Therefore, docking is useful for predicting both the strength and type of signal produced. 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.
Macromolecular docking is the computational modelling of the quaternary structure of complexes formed by two or more interacting biological macromolecules. Protein–protein complexes are the most commonly attempted targets of such modelling, followed by protein–nucleic acid complexes.
Protein–ligand docking is a molecular modelling technique. The goal of protein–ligand docking is to predict the position and orientation of a ligand (a small molecule) when it is bound to a protein receptor or enzyme. [ 1 ]
In molecular modelling, docking is a method which predicts the preferred orientation of one molecule to another when bound together in a stable complex. In the case of protein docking , the search space consists of all possible orientations of the protein with respect to the ligand .
Docking glossary Receptor or host or lock The "receiving" molecule, most commonly a protein or other biopolymer. Ligand or guest or key The complementary partner molecule which binds to the receptor. Ligands are most often small molecules but could also be another biopolymer. Docking Computational simulation of a candidate ligand binding to a ...
Structure-based virtual screening approach includes different computational techniques that consider the structure of the receptor that is the molecular target of the investigated active ligands. Some of these techniques include molecular docking, structure-based pharmacophore prediction, and molecular dynamics simulations.
Representation of docking a ligand (green) to a protein target (black). Molecular docking (also referred to only as docking) is a method used to predict the orientation coordinates of a molecule when bound to another one (receptor or target). The binding may be mostly through non-covalent interactions while covalently linked binding can also be ...
LeDock is a molecular docking software, designed for protein-ligand interactions, that is compatible with Linux, macOS, and Windows. [ 2 ] [ 3 ] [ 4 ] The software can run as a standalone programme or from Jupyter Notebook . [ 5 ]