TABLE 3.

Experimental pIC₅₀ (Exp.), predicted pIC₅₀ (Pred.), and corresponding residuals (Res.) of the anthraquinone derivatives.

Number	pIC50	CoMFA		CoMSIA
	Exp	Pred	Res	Pred	Res
1	5.00	5.00	0.00	5.02	0.03
2	4.88	5.00	0.12	5.05	0.17
3	5.19	4.98	−0.21	5.14	−0.05
4	4.99	4.94	−0.05	5.11	0.12
5	5.08	5.11	0.04	5.11	0.03
6	5.23	5.34	0.11	5.15	−0.08
7	5.26	5.28	0.02	5.31	0.05
8	5.22	5.16	−0.06	5.18	−0.05
9	4.84	5.33	0.49	5.29	0.44
10	5.19	5.18	−0.01	5.29	0.10
11	5.07	5.26	0.19	5.21	0.15
12	5.34	5.35	0.01	5.24	−0.10
13	5.10	5.27	0.17	5.31	0.21
14	5.46	5.34	−0.12	5.29	−0.17
15	4.86	4.94	0.08	4.84	−0.03
16	5.68	5.78	0.10	5.67	−0.01
17	5.19	5.23	0.03	5.17	−0.02
18	5.57	5.38	−0.19	5.51	−0.05
19	5.27	5.46	0.19	5.31	0.04
20	5.69	5.61	−0.08	5.74	0.05
21	5.76	5.70	−0.06	5.74	−0.02
22	5.82	5.84	0.02	5.76	−0.07
23	6.44	6.33	−0.12	6.32	−0.13
24	6.08	6.09	0.01	5.88	−0.20
25	6.26	6.44	0.18	6.26	0.00
26	6.32	6.38	0.06	6.24	−0.08
27	5.55	5.59	0.03	5.48	−0.07
28	5.54	5.54	−0.01	5.46	−0.08
29	6.20	6.21	0.01	6.25	0.04
30	6.26	6.27	0.01	6.33	0.07
31	6.31	6.35	0.04	6.42	0.11
32	6.72	6.61	−0.11	6.51	−0.21
33	5.89	5.96	0.07	6.45	0.56
34	5.69	5.65	−0.04	5.69	0.00
35	7.01	7.08	0.07	6.97	−0.04
36	6.60	6.69	0.09	6.53	−0.07
37	6.59	6.84	0.26	6.80	0.21
38	6.85	6.84	−0.01	6.82	−0.03
39	6.48	6.48	0.00	6.66	0.18
40	5.59	5.61	0.03	5.53	−0.06
41	6.27	6.19	−0.07	6.33	0.06
42	6.05	6.08	0.03	6.13	0.08
43	6.33	6.31	−0.02	6.39	0.06
44	5.66	5.77	0.12	5.53	−0.12
45	6.21	6.21	0.00	6.38	0.17
46	6.27	6.43	0.16	6.37	0.10
47	6.10	6.09	−0.01	6.14	0.04
48	6.05	6.05	0.00	6.11	0.06
49	6.57	6.53	−0.04	6.49	−0.08
50	6.55	6.36	−0.19	6.40	−0.16
51	6.05	6.13	0.08	6.24	0.19
52	6.05	6.04	0.00	6.32	0.27
53	6.59	6.54	−0.05	6.51	−0.08
54	6.70	6.50	−0.20	6.49	−0.21
55	6.46	6.11	−0.34	6.39	−0.07
56	6.33	6.49	0.16	6.41	0.08
57	6.59	6.55	−0.03	6.44	−0.15
58	5.53	5.39	−0.15	5.56	0.02
59	5.70	5.69	−0.01	5.72	0.02
60	5.55	5.40	−0.15	5.52	−0.03
61	5.14	5.33	0.19	5.47	0.33
62	5.72	5.72	−0.01	5.72	0.00
63	5.46	5.43	−0.03	5.46	0.00
64	5.20	5.17	−0.03	5.21	0.01
65	5.24	5.52	0.29	5.48	0.24
66	5.26	5.34	0.08	5.10	−0.16
67	5.44	5.33	−0.12	5.48	0.04
68	5.54	5.34	−0.20	5.47	−0.07
69	5.72	5.39	−0.33	5.69	−0.04
70	5.38	5.41	0.03	5.11	−0.27
71	5.68	5.31	−0.37	5.63	−0.04
72	5.77	5.78	0.01	5.70	−0.07
73	5.80	5.78	−0.02	5.75	−0.05
74	5.92	5.92	0.00	5.88	−0.04
75	5.59	5.51	−0.08	5.52	−0.07
76	6.30	6.30	0.00	6.27	−0.03
77	5.57	5.39	−0.18	5.57	0.00
78	6.00	5.96	−0.04	6.01	0.01