Table 1.

Binding affinities ($\le$−9.5 kcal/mol) from molecular docking using the 6W63 receptor and free energies of binding predicted by MM-GBSA that were lower than that of X77 in a 10 ns MD simulation

Ligand	VinaAffinity	GBSA 0.4ns	GBSA 10ns
ZINC000036707984	−9.7	−48.6984	−49.8774
ZINC000034758692	−9.6	−42.7249	−44.7871
ZINC000097480050	−9.6	−43.0136	−44.2139
ZINC000096114211	−9.6	−43.2604	−44.1934
ZINC000096115318	−9.9	−36.6151	−43.1172
ZINC000035424775	−9.6	−37.8856	−42.7367
ZINC000230129735	−10.3	−43.2664	−42.4759
ZINC000016020583	−10.4	−38.5203	−41.8849
ZINC000018266226	−10.4	−38.262	−41.6461
ZINC000096115318	−9.9	−44.3969	−41.6005
ZINC000035851646	−9.5	−31.9911	−41.5783
ZINC000032205245	−9.7	−38.9963	−40.9523
ZINC000016001299	−10.1	−36.6569	−40.5696
X77	−8.3	−41.5873	−39.9814