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Molecular docking is a key instrument in structural molecular biology and computer-assisted drug design. The objective of ligand-protein docking is to expect the main binding mode(s) of a ligand with a protein of known three-dimensional structure. Effective docking methods search high-dimensional spaces effectively and finding a scoring function that correctly ranks candidate dockings (Morris et al., 2008). In this study molecular docking study was performed for 54 Acetylcholinesterase Inhibitors compounds.

Molecular Docking of New Active Compounds Towards the Acetylcholinesterase Enzyme