Application of reverse docking in traditional Chinese medicine research
Yeye Ji · 2023
With the enhancement of computer-aided drug design (CADD), technologies like reverse docking provide support for research about Traditional Chinese Medicine (TCM), which is often used for multi-target therapy on account of the diverse active ingredients. Reverse docking is a method for reverse target finding. It can directly use the target structure information to forecast the strength of the interaction between the target and the ligand. Major disadvantages of reverse docking lie in the limited searching space and calculation speed. The three-dimensional structure information of the target and the preprocessed ligand structure are required when using reverse docking. Numerous studies have paved the way for application reverse docking in TCM. This article summarizes use of reverse docking in recognizing potential targets and exploring action mechanisms especially for TCM.