An efficient automated method of searching for stable docking structures of protein-ligand complex has been developed. The method outputs several promising docking models in which protein and ligand interact favorably, covering all possible binding modes and ligand conformations. Our search method is excellent in terms of not only ease of use and speed of calculation, but also reliability and reproducibility of the docking results. It should become an indispensable tool for investigating biochemical reaction processes and designing new drug structures based on receptor structure.
The Pharmaceutical Society of Japan