automated docking

Automated docking is a computer-based technique used to predict how small molecules, like drugs, bind to a target protein, usually involved in a disease. The process involves simulating the interactions and positions of the molecules within the protein's structure. By analyzing how well different molecules fit and interact with the protein, researchers can identify potential new medications. This method saves time and resources compared to traditional laboratory tests, allowing scientists to focus on the most promising candidates for further development in drug discovery and design.