Published Paper Details:

Molecular docking is the computational modelling of complexes generated by the interaction of two or more molecules. Based on the binding properties of the involved ligand and target molecules, it predicts the three-dimensional structure of adducts. Molecular docking provides many probable candidate structures, which are scored and grouped together using the scoring function in the molecular docking tool's software. Docking simulations anticipate an optimised docked conformer depending on the system's total energy. Computational approaches have become a key aspect of many drug development processes, from hit discovery to lead optimisation and beyond. The docking process often consists of numerous steps, each of which introduces a new level of complexity. Small molecules are docked onto the active domain of the enzyme using docking procedures. Aside from these methods, scoring functions are used to quantify a compound's biological activity by examining how it interacts with potential targets. Molecular docking is the most commonly used computational phenomenon in the field of computer-aided drug design (CADD). The terms ligand and protein are frequently used in molecular docking. Proteins are the binding sites for ligands, which offer specialised activity. Molecular docking provides information on the ability of a ligand to bind to a protein, also known as binding affinity. Molecular docking applications in drug discovery have improved substantially since it was first employed to investigate molecular recognition mechanisms between microscopic and large molecules.