Molecular Docking has become an increasingly important tool for drug discovery. In this review, we present a brief introduction to the molecular mechanisms available, as well as their development and use of drug discovery. Relevant basic concepts, including sample algorithms and calling functions, are included. The diversity and functionality of the dock software is also available. The methods used for receptor receptor molecule docking, particularly those that include spinal flexibility in receptors, challenge the available docking mechanisms. The Localized Monte Carlo (LMMC) based approach was introduced as a solution to the changing receptor docking problems. Three examples have been given of the use of molecular detection methods for drug discovery.