Molecular docking is a bioinformatics modeling technique that predicts the stable pose resulting from the interaction of two or more molecules. It is a crucial tool for designing new drugs targeting therapeutic biomarkers. This technique utilizes the binding properties of the ligand and target to determine the three-dimensional structure of the complex. By employing a scoring function within the software, molecular docking generates and ranks various potential adduct structures, grouping them together.

Ligands are the chemical compounds that interact with a biological target without disturbing its natural 3D conformation. Protein–ligand docking predicts the position and orientation of a ligand (a small molecule) when it is bound to a protein receptor or enzyme. Protein-ligand interactions are fundamental to many biological processes. The functions of a protein can be regulated by binding to ligands. A protein can have conformational changes under physiological conditions, which in turn are responsible for the conformational transitions among low- and high-affinity states for the ligands. Ligand binding can stabilize the protein in some specific states and thereby switch the protein among states of different functions.