This file provides a detailed overview of molecular docking, a key computational method used in drug design and biochemistry. It covers the fundamental concepts, including the definition of molecular docking, its importance in predicting protein-ligand interactions, and the various types of interactions involved (e.g., van der Waals, electrostatic, hydrogen bonding). The document outlines the key stages of docking, such as receptor and ligand selection, preparation, and evaluation of docking results. It also explains the two main types of docking—rigid docking and flexible docking—along with their theoretical foundations, such as the lock-and-key theory and the induced-fit theory.
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