Searching the conformational space for docking

Searching the conformational space for docking is a critical step in computational molecular docking, which is a method used to predict how two or more molecular structures, such as a protein and a ligand (small molecule), interact with each other. The goal of docking is to find the best-fit orientation and conformation of the ligand when it binds to the target protein, which is essential for drug discovery and design. ### Conformational Space 1.