Molecular docking is a technique for analyzing the compatibility and direction of interactions between ligands and targets based on their structural similarities. Numerous molecular modelling techniques have been effectively implemented into various drug development programmes in pharmaceutical study to examine intricate biological and chemical systems. The creation of promising chemicals has greatly benefited from the fusion of computational and experimental approaches. In the pharmaceutical industry, there are also authorised medications that were created via molecular docking. Recent advances in computation have led to an expansion in its application in drug discovery, keeping pace with the volume of data available and the method's growth. Drug development has been much quicker, less expensive, and more successful because to molecular docking. It is anticipated that docking algorithms will continue to progress, that other computational techniques will be integrated, and that new strategies will be introduced.