Objective: This comprehensive study investigates the intricate process of drug design and discovery, integrating principles from biology, chemistry, and computational sciences in a multidisciplinary approach. Method: The exploration begins with target identification and validation, progressing to molecular docking, quantitative structure-activity relationship (QSAR) analyses, and high-throughput screening techniques. Result: The study showcases the synergy between computational methodologies and experimental strategies. In generating diverse compound libraries, combinatorial chemistry plays a pivotal role, while the evaluation of pharmacokinetic and pharmacodynamic properties through ADMET studies ensures the safety and efficacy of potential drug candidates. The examination spans lead discovery, optimization, and the rigorous processes of preclinical and clinical development. Conclusion: Throughout this in-depth analysis, the study emphasizes the collaborative efforts required to navigate the complexities of drug design, offering valuable insights that contribute to the advancement of therapeutic interventions and the enhancement of global healthcare outcomes.