Molecular docking in drug design: Basic concepts and application spectrums

Computational approaches have become essential throughout the drug development pipeline, from initial hit identification to lead optimization and subsequent stages. The molecular docking process comprises several steps, each introducing increasing complexity. Docking techniques are used to place small molecules into the active pockets of enzymes accurately. Complementing these techniques, scoring functions estimate the biological activity of compounds by analyzing their interactions with target molecules. Molecular docking stands as one of the most widely employed computational methods in computer-aided drug design. It is extensively utilized in both academic settings and the pharmaceutical industries during the discovery of lead compounds. Central to molecular docking are two primary components: The ligand and the protein. The protein acts as the binding site where the ligand attaches to trigger a specific biological response. Molecular docking offers valuable information about how effectively a ligand can bind to a protein, a measure known as binding affinity. Since its introduction, the role of molecular docking in drug development has grown considerably, particularly in helping to decode the molecular recognition between small ligands and larger biomolecules. This review focuses on the core principles of molecular docking, along with its classification, techniques, and various applications.