Molecular docking is a computational technique used in the field of drug discovery to predict the binding orientation and affinity of a small molecule (ligand) to a target protein (receptor). This technique helps in understanding the interactions between the ligand and receptor at the atomic level, which is crucial for designing new drugs or optimizing existing ones. Molecular docking simulations involve the generation of various conformations of the ligand and evaluating their binding energy to the receptor to identify the most favorable binding pose. This information can guide experimental studies to develop potential drug candidates with high efficacy and selectivity.