Table 2. Composite Z-score for modeling of all de novo ligands designed using Docking, Shape, and QSAR for ligand-guided predictions of high affinity drug-like compounds.

	Drug candidate		Sub-metrics		ComboScore
RANK	NAME	docking (normalized)	Shape Sim (normalized)	QSAR (normalized)	Z-score sub =Di+Si+Qi	Avg Z-score
1	SSI-2‡	0.99	0.77	0.90	2.67	0.89
2	TC03.18	0.91	0.77	0.96	2.64	0.88
3	SSI-3‡	0.88	0.81	0.94	2.62	0.87
4	SAR707 8nM (TC03.100)	0.63	1.00	0.96	2.59	0.86
5	TC03.14	0.84	0.79	0.95	2.58	0.86
6	TC03.46	0.92	0.81	0.85	2.58	0.86
7	TC03.10	0.84	0.74	0.98	2.56	0.85
8	TC03.37	0.85	0.71	0.92	2.48	0.83
9	TC03.1	0.78	0.71	0.96	2.45	0.82
10	TC03.6	0.73	0.76	0.94	2.42	0.81
11	TC03.23	0.90	0.72	0.76	2.37	0.79
12	TC03.48	0.57	0.80	0.98	2.34	0.78
13	TC03.61	0.72	0.80	0.81	2.33	0.78
14	TC03.31	0.91	0.71	0.68	2.31	0.77
15	TC03.5	0.84	0.70	0.77	2.30	0.77
16	SetB.74	0.78	0.57	0.91	2.27	0.76
17	Abbott 10g phenoxyl 100nM	0.77	0.54	0.95	2.26	0.75
18	TC03.15	0.63	0.74	0.88	2.25	0.75
19	Abbott 7c 2chlorophenoxyl 51nM	0.85	0.43	0.97	2.24	0.75
20	SSI-4‡	0.78	0.62	0.83	2.23	0.74
21	SetB.73	0.78	0.60	0.86	2.23	0.74
22	DaiichiSankyo 3nM [50]	0.67	0.64	0.91	2.23	0.74
23	SetB.7	0.77	0.58	0.88	2.23	0.74
24	TC03.53	0.84	0.71	0.64	2.19	0.73
25	Merck Inhibitor <100 nM	0.70	0.47	1.00	2.16	0.72
26	TC03.47	0.89	0.68	0.57	2.15	0.72
27	SetB.61	0.69	0.62	0.82	2.13	0.71
28	TC03.7	0.80	0.73	0.55	2.08	0.69
29	TC03.8	0.44	0.73	0.89	2.07	0.69
30	SetA.69	0.74	0.42	0.89	2.05	0.68
31	SetB.6	0.68	0.58	0.74	2.00	0.67
32	SetB.52	0.57	0.64	0.76	1.96	0.65
33	SetB.66	0.71	0.60	0.65	1.95	0.65
34	TC03.66	0.52	0.65	0.77	1.93	0.64
35	TC03.56	0.86	0.65	0.41	1.92	0.64
36	SetA.61	0.67	0.40	0.85	1.92	0.64
37	SetA.70	0.55	0.39	0.95	1.89	0.63
38	SetB.69	0.82	0.62	0.26	1.70	0.57
39	SetA.100 control (400nM)	0.72	0.40	0.56	1.68	0.56
40	SetB.49	0.57	0.57	0.52	1.67	0.56
41	SSI-1‡	0.60	0.61	0.45	1.66	0.55
42	TC03.41	0.57	0.72	0.32	1.62	0.54
43	SetA.68	0.74	0.38	0.34	1.46	0.49
44	SetA.59	0.72	0.40	0.31	1.42	0.47
45	DaiichiSankyo IC50 100 nM[53]	0.87	0.52	0.00	1.39	0.46
46	Abbott 10d phenoxyl 51nM	0.85	0.45	0.00	1.30	0.43
47	Abbott 10c phenoxyl 38nM	0.81	0.42	0.00	1.23	0.41
48	SetA.1	0.54	0.39	0.26	1.19	0.40
49	SetB.34	0.80	0.56	-0.38	0.98	0.33
50	SetB.75	0.57	0.58	-1.05	0.09	0.03