![]() The setting up of the input structures for the docking is just as important as the docking itself, and analyzing the results of stochastic search methods can sometimes be unclear. Docking can be used to perform virtual screening on large libraries of compounds, rank the results, and propose structural hypotheses of how the ligands inhibit the target, which is invaluable in lead optimization. Successful docking methods search high-dimensional spaces effectively and use a scoring function that correctly ranks candidate dockings. The goal of ligand-protein docking is to predict the predominant binding mode(s) of a ligand with a protein of known three-dimensional structure. Molecular docking is a key tool in structural molecular biology and computer-assisted drug design. ![]()
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March 2023
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