Understanding the Basics of Molecular Docking
Molecular docking is a computational technique used to predict how a small molecule (ligand) interacts with a larger biological target such as a protein, enzyme, or nucleic acid. It plays a crucial role in drug discovery, allowing scientists to explore how potential drug candidates might bind to their target receptors and exert biological effects.
1. What Is Molecular Docking?
Molecular docking simulates the interaction between two molecules to predict the most stable binding pose and estimate the binding affinity. The process involves two main components:
Receptor (Target): The biological molecule, typically a protein, responsible for a physiological function.
Ligand: A small molecule that can bind to the receptor to modulate its activity.
The docking algorithm searches for the optimal orientation of the ligand within the receptor's binding site and scores each possible configuration based on the predicted strength of interaction.
