AutoDock4 is a widely used open-source molecular docking <a href="https://fiske.ai/" target="_blank" title="">software</a> designed to predict how small molecules, such as drug candidates, bind to a target protein or receptor. It helps researchers understand ligand–receptor interactions by estimating binding conformations and binding energies through computational simulations.

The software uses advanced search algorithms, including the Lamarckian Genetic Algorithm, to explore possible binding poses within a defined grid space. AutoDock4 evaluates these poses using a semi-empirical free energy force field, allowing users to identify the most stable and biologically relevant interactions.

AutoDock4 is commonly applied in drug discovery, virtual screening, and structure-based molecular design. Its flexibility, accuracy, and extensive customization options make it a trusted tool in computational chemistry and bioinformatics research.