Various computational drug discovery techniques are systematically employed, leveraging available experimental data to provide valuable insights for drug development across a diverse spectrum of diseases, with a primary emphasis on tropical diseases. For instance, the molecular docking technique facilitates the prediction of enzyme-inhibitor complex structures, while precise exploration of their interactions is achieved through rigorous quantum chemical calculations. Additionally, quantitative structure-activity relationship (QSAR) analysis yields robust mathematical models that predict the activity of novel compounds and offers guidelines for enhancing their efficacy by strategically modifying their chemical structures.