Abstract
Biomolecules are able to communicate with each other by physical contacts and interactions. These interactions are mostly captured through experimental methods, such as X-ray crystallography, NMR spectroscopy, and other indirect methods. However, the cost and time involved in quantifying the interactions is a limiting step. An alternative method is to use computational methods to build and validate interactions between two biomolecules. Molecular docking is one such powerful computational method to analyze the interactions molecules have with each other. The widely used application of molecular docking is in drug design. However, protein-protein and protein-nucleic acid interactions can be predicted as well. Here, we detail the general methodology of molecular docking and its various flavors. Also, we delve deeper into the utility and application of molecular docking, which will be a valuable reference for researchers in biology and biotechnology.
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