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ABSTRACT A type of computational modelling known as "molecular docking" is used to represent the complexes produced when two or more molecules interact. It is a method for computing the architecture of compounds consisting of two or more distinct molecules. Molecular docking aims to predict an interesting three-dimensional structure. The words "ligand" and "protein" are mostly linked to the concept of molecular docking. The target site of a protein is where a ligand may bind to produce a particular activity. Based on the binding characteristics of the involved ligand and target molecules, molecular docking software is mostly employed in drug development. Computational approaches have become a key component of many drug development processes, from hit discovery to lead optimization and beyond. The docking procedure often consists of numerous steps, and each one provides another level of complexity. Small molecules are positioned in the enzyme's active site using docking techniques. Molecular Docking provide a collection of expensive tools for drug design and analysis. Molecular docking is anticipated to be the computational phenomenon that is used the most frequently in the area of computer-aided drug design (CADD). It is used for the lead discovery process in the pharmaceutical industry and at the academic level. In this review, which mainly the highlights molecular docking along with its mechanism, types, approaches, and applications.