Discovery of YopE Inhibitors by Pharmacophore-Based Virtual Screening and Docking

Table 4

Docking results of selected hits in kcal/mol.

Cluster	Name	Title	Initial Ranking	Docking score	Bound energy	Free energy	Strain energy	Strain penalty	Glide Emodel
1	L1	ZINC16525119	1	−7.24	23.77	22.08	1.68	0.00	−30.99
	L2	ZINC04982797	2	−7.06	22.14	19.71	2.43	0.00	−39.41
	L3	ZINC01663005	3	−6.84	34.19	30.26	3.94	0.00	−23.80
2	L4	ZINC17020779	6	−6.35	36.65	32.87	3.78	0.00	−32.71
	L5	ZINC17021043	7	−6.22	42.00	39.56	2.44	0.00	−27.33
	L6	ZINC01703513	8	−6.21	36.70	31.25	5.45	0.36	−32.82
3	L7	ZINC01205271	18	−5.76	22.82	21.50	1.32	0.00	−38.36
	L8	ZINC19800113	24	−5.55	35.08	30.08	5.01	0.25	−40.66
	L9	ZINC05297691	26	−5.45	22.84	17.43	5.41	0.35	−32.16