Molecular docking strategy is of immense importance in the field of pharmaceutical industry to predict the exact binding conformations of the small molecules into the structures of macromolecular targets. Subsequently, score and/or binding free energy data (ΔG) calculated by the algorithms are used to analyze the complex structures. The binding conformations further examined by means of score and/or binding free energy data (ΔG) of the complex structures. Most importantly, this algorithm successfully applied in different disease types such as Influenza, HIV, cancer etc. Nevertheless, the selection of appropriate algorithms and scoring schemes are remains the significant challenge in this field. In the present investigation, we have summarized the available online tools and software, key concepts alongside specific applications in the recent years. We sincerely hope that this review certainly helpful to illustrates the basic underlying concepts in the docking study. © protected.