Table 3A:
Binding Free Energy Comparison Between the Experimental
a
Values and AutoDock’s Predicted Values of the Ligands. Experimental Values are Converted from EC
50
Values in Table 1
Ligands
Binding free energy (∆G
bind
) (kcal/mol)
AutoDock (predicted)
Experimental
7
-9.7
-9.3
9
-9.4
-9.6
10
-9.0
-8.5
13
-9.1
-9.2
16
-9.3
-6.5
17
-9.7
-7.1
18
-8.5
-7.5
19
-9.3
-9.2
20
-8.2
-9.2
21
-7.7
-8.2