Rigid docking Rigid docking is a computational approach utilised in structural biology and drug development to predict molecule binding interactions. Here are several examples of grid docking programs that have been employed in drug discovery and development, including MS-DOCK ( ), pyDock ( ), and RDOCK ( ). Such rigid docking programs assume that both the ligand and receptor molecules have constant and unchanged shapes during the docking process ( ). The technique helps determine the binding modes and affinities of molecular complexes. Rigid docking reduces the computational complexity by disregarding any changes in the shape or structure of the ligand or receptor when they bind together. It allows for a quick examination of the binding possibilities. Rigid docking methods utilise several algorithms and scoring functions to systematically explore energetically favourable binding positions, hence aiding in detecting potential interactions between ligands and receptors.