Table 1.

Series of ligands identified by molecular docking with respective binding affinities and root-mean-square deviation (RMSD) between predicted poses from individual sampling algorithms. Initial virtual screen utilized 2ZU2 as the receptor. Binding affinity and mode was predicted by four scoring functions and three sampling algorithms respectively. Broad spectrum potential was assessed by scoring with molecular mechanics-generalized Born surface area (MM-GBSA).

ZINC ID	Binding Affinity in 2ZU2				RMSD Vina-Glide	RMSD Glide-GOLD	MM-GBSA of Remaining Structures
	Vina	Glide	GOLD	MM-GBSA			3V3M	3D23	3TLO	OC43
27332786	−9.5	−7.43	73.75	−89.4	1.69	1.58	−100.8	−106.1	−95.8	−96.4
20130947	−9.5	−9.04	74.43	−83.6	0.03	0.045	−90.1	−96.0	−88.4	−87.7
15987063	−9.8	−8.34	68.43	−82.3	6.89	0.007	−91.0	−91.1	−79.3	−87.3
02466851	−9.5	−8.92	75.65	−100.3	7.14	0.01	−98.0	−104.3	−79.7	−89.8
12798320	−9.6	−8.18	72.81	−89.5	1.48	0.006	−83.0	−97.4	−79.7	−94.3
09477134	−9.6	−7.72	75.80	−86.0	4.09	0.005	−98.0	−88.4	−77.3	−84.1
32983195	−9.5	−7.02	65.44	−82.7	0.98	2.27	−81.6	−79.4	−73.1	−77.8
09104621	−9.8	−7.33	70.91	−83.3	1.20	0.002	−79.6	−100.6	−69.4	−87.7
02328322	−9.7	−8.53	75.37	−81.8	0.94	0.01	−89.2	−85.5	−73.8	−83.7
12550995	−9.5	−8.92	74.56	−81.4	1.62	0.01	−93.1	−84.1	−74.2	−78.7
12697660	−9.5	−7.68	75.08	−90.4	7.76	0.001	−94.1	−88.1	−62.4	−77.7
11783131	−9.6	−8.30	73.74	−84.0	6.74	0.01	−97.9	−80.1	−75.3	−87.7
12597223	−9.5	−9.00	68.90	−81.8	4.48	0.004	−76.7	−81.1	−68.7	−75.4
15999133	−9.7	−8.00	69.40	−81.9	6.22	0.003	−79.0	−97.1	−70.1	−91.5
35829976	−9.6	−8.33	70.23	−80.2	6.10	0.01	−70.0	−92.2	−60.9	−79.0
ML188	−7.9	−8.1	N/A	−85.0	0.244	N/A	−83.1	−85.2	−78.5	−85.3