The flowchart to show the process of finding the desired inhibitor is given in Fig. 2 , from which we can see that after the ZINC01602230 was screened out from the Zinc drug-like database, the core hopping method was used to optimize the core1 to core2 by means of searching the ZINC fragment database. The binding affinity between the NAG and the receptor was used as the filtering set. As a result, the compound with the top hits, Neo, was selected for further optimization.