Protein–ligand docking

Protein–ligand docking is a computational technique used to predict the preferred orientation and binding affinity of a small molecule (the ligand) when it interacts with a protein (typically a receptor or enzyme). This method is essential in fields such as drug discovery, where understanding how a potential therapeutic compound interacts with a biological target is crucial for developing effective medications. ### Key Concepts in Protein–Ligand Docking: 1. **Protein Structure**: The three-dimensional structure of the protein is essential for docking.