Molecular Docking: A Comprehensive Overview

Molecular docking predicts how two molecules fit together in 3D and a staple method in computer-aided drug design. For example, a small molecule drug with its target enzyme, an antibody drug with its target antigen, or a peptide hormone with its natural receptor. Docking is also called cofolding when folding (i.e. protein structure prediction) is done at the same time. By studying how molecules dock into a complex, scientists can learn how a drug-target interaction is working as part of the drug discovery process or better understand how our bodies work. While experimental results from cryo-EM or crystallography are the gold standard, docking offers a much faster and economical computational solution.