Fig. 4

Estimated binding affinities of PubChem-162-396-453, PubChem-162-396-449, PubChem-162-396-448, and the co-crystallized nirmatrelvir against Mpro over 25 and 100 ns MDS.

Estimated binding affinities of PubChem-162-396-453, PubChem-162-396-449, PubChem-162-396-448, and the co-crystallized nirmatrelvir against Mpro over 25 and 100 ns MDS.