Based on the literature, you can refer to the active site of the enzyme if there are similar reports, it should be noted that the flexible docking effect of AD4 is not particularly good, the ligand small molecules of some of the rotatable bonds into the non-rotatable there may be two considerations: 1, to save computational time, and 2, if there is an indication in the literature that a portion of the ligand's structure is relatively rigid, it may be necessary to ensure that this part of the structure is relatively fixed
The ligand's structure is relatively rigid. part of the ligand's structure is relatively rigid