Table 3. g_mmpdbsa interaction energy and binding free energy of the various protein and ligand complexes used.

Protein	Compound
	5PGA	ZINC36371307	ZINC03869631	ZINC04532950	ZINC04579000	ZINC05247724
Cat K	−78.6 ± 0.2	−113.0 ± 0.2	−99.2 ± 0.1	−91.8 ± 0.2	−81.3 ± 0.2	−93.4 ± 0.2
Cat L	−93.2 ± 0.2	−88.4 ± 0.1	−96.7 ± 0.2	−136.7 ± 0.2	−99.4 ± 0.2	−125.0 ± 0.2
FP-2	−86.7 ± 0.1	−81.2 ± 0.1	−86.7 ± 0.2	−83.8 ± 0.2	−70.6 ± 0.2	−80.1 ± 0.2
FP-3	−62.1 ± 0.2	−93.1 ± 0.2	−91.4 ± 0.2	−96.7 ± 0.2	−102.3 ± 0.2	−92.1 ± 0.2
VP-2	−65.3 ± 0.2	−101.7 ± 0.2	−91.3 ± 0.2	−92.3 ± 0.2	−81.6 ± 0.2	−107.9 ± 0.2
VP-3	−71.5 ± 0.1	−78.2 ± 0.2	−66.8 ± 0.2	−73.9 ± 0.2	−121.7 ± 0.7	−101.7 ± 0.2
KP-2	−68.2 ± 0.2	−109.9 ± 0.2	−91.4 ± 0.2	−81.9 ± 0.2	−68.0 ± 0.2	−71.5 ± 0.1
KP-3	−44.5 ± 0.2	−81.8 ± 0.2	−68.2 ± 0.2	−55.3 ± 0.2	−70.6 ± 0.1	−69.8 ± 0.2
BP-2	−65.6 ± 0.2	−90.1 ± 0.2	−92.7 ± 0.2	−84.0 ± 0.2	−74.2 ± 0.2	−82.7 ± 0.2
CP-2	−75.4 ± 0.1	−89.8 ± 0.2	−100.2 ± 0.2	−103.0 ± 0.2	−119.1 ± 0.3	−91.8 ± 0.2
YP-2	−62.9 ± 0.2	−76.6 ± 0.2	−84.7 ± 0.1	−96.7 ± 0.2	−86.4 ± 0.2	−79.3 ± 0.1