Molecular docking is a pivotal technique in drug discovery, predicting how small molecules interact with biological targets to evaluate their potential as therapeutic agents. This method enables researchers to simulate and analyze the binding interactions between ligands and target proteins, aiding in the identification of promising drug candidates. Concurrently, ADME studies play a crucial role by assessing the absorption, distribution, metabolism, and excretion profiles of these molecules early in the development process. Together, these approaches accelerate the identification and optimization of novel drugs, enhancing the efficiency and precision of therapeutic development.