Table 4: MM-GBSA prediction.

Pubchemid Binding Free Energy
(kcalmol-1)
Coulombic Energy of Complex (kcalmol-1) Van der Waals Energy of the Complex (kcalmol-1) Covalent Energy (kcalmol-1) Coulombic Binding Energy (kcalmol-1) Solvation Binding Energy
(kcalmol-1)
53477671 -49.5 -38.8 -40.1 -21.6 -11092.4 -2168.6
53380834 -44.6 -51.4 -36.2 7.0 -10964.1 -2146.9
53380009 -40.3 -14.1 -49.0 -10.5 -10982.1 -2169.7
53380100 -37.0 -16.4 -49.9 -13.2 -10985 -2161.7
53380199 -34.5 -15.0 -35.7 -12.4 -10958.1 -2195.5
53380835 -33.4 -2.4 -42.7 4.1 -10912.6 -2184.5
46173525 -30.1 -16.2 -37.7 -12.6 -11022.8 -2193.3
25245165 -30.0 35.6 -24.4 -22.6 -10999.6 -2257.0
53380837 -28.7 -42.2 -27.7 2.9 -10963.3 -2141.5
53380300 -22.2 -26.3 -31.0 -10.2 -10974.4 -2172.3
53380836 -21.6 -33.6 -36.9 3.6 -10952.3 -2152.5
53380098 -21.2 -21.5 -41.1 -5.9 -10984.4 -2152.3
53380198 -19.0 -46.5 -46.7 -5.8 -10923.2 -2127.8
53380097 -18.3 -3.3 -51.8 -12.0 -10970.7 -2162.9
4487899 -17.1 -17.3 -32.9 -16.7 -11037.6 -2180.2
53379838 -16.3 -27.3 -35.3 -12.9 -11064 -2180.0
53462026 -14.6 4.5 -28.2 -15.6 -11034.4 -2202.5
53380197 -14.5 42.8 -41.9 -4.6 -10915.6 -2213.4
45479488 -14.5 -14.2 -30.7 -10.4 -11044.8 -2193.9
127297 -14.1 37.4 -40.0 -10.3 -11017.1 -2216.8
185839 -12.8 7.8 -36.5 -21.5 -10976.9 -2207.2
178749 -12.8 7.8 -36.5 -21.5 -10976.9 -2207.2
46173206 -12.0 -22.4 -21.4 -21.2 -11037.2 -2184.6
46173429 -10.0 -14.2 -19.6 -16.7 -11070.1 -2172.9
53380200 -9.1 14.4 -47.7 -7.3 -10940.1 -2181.8
53380099 -8.8 8.0 -37.7 -1.4 -10967.2 -2171.5
46173281 -8.6 -17.4 -22.9 -26.4 -11030.5 -2183.0
52949527 -6.8 4.1 -25.5 -19.3 -11021.6 -2196.5
23675791 -5.8 9.7 -35.5 -21.7 -10969.9 -2206.7
10747577 -5.7 -21.4 -17.0 -13.5 -11041.8 -2187.5
16752673 -2.5 -5.5 -32.1 -14.4 -11018.8 -2177.1