principles-of-molecular-docking.html

Vivian Smith14 Jun, 2023Science

Molecular docking is a structure-based drug design method that predicts the binding mode and affinity by studying the interaction of organic small molecule ligands with biological macromolecular receptors. Molecular docking methods have a wide range of applications in the fields of enzymology research and drug design. Since the Kuntz team at California State University, San Francisco developed the first molecular docking software DOCK in 1982, scientists have developed a variety of theoretical models and docking algorithms.