Table IV.

Experimental and predicted pIC₅₀ values obtained by the CoMFA and CoMSIA models for 28 compounds in the training set and 10 compounds in the test set.

Compound	Experimental pIC50	CoMFA		CoMSIA
		pIC50	Error	pIC50	Error
Emodin	4.33	3.83	−0.50	3.83	−0.21
Physicona	3.46	4.22	0.76	4.22	0.57
3	3.93	3.91	−0.02	3.91	0.19
4	3.96	3.81	−0.15	3.81	0.17
5	4.48	4.49	0.01	4.49	0.23
6	4.45	4.70	0.25	4.70	0.03
7a	4.34	3.33	−1.01	3.33	−0.11
8	4.37	4.31	−0.06	4.31	0.11
9	4.41	4.29	−0.12	4.29	−0.30
10	3.63	4.20	0.57	4.20	−0.12
11	3.79	3.72	−0.07	3.72	0.07
12a	4.06	4.08	0.02	4.08	0.11
13a	3.51	4.41	0.90	4.41	0.35
14	2.64	3.37	0.73	3.37	0.58
15	4.83	4.36	−0.47	4.36	−0.74
16a	4.39	3.84	−0.55	3.84	−0.46
17a	5.14	3.57	−1.57	3.57	−0.84
18	3.04	2.90	−0.14	2.90	0.13
19	3.74	3.90	0.16	3.90	−0.03
20a	4.83	4.52	−0.31	4.52	−0.62
21	4.42	4.36	−0.06	4.36	0.01
22	3.91	3.67	−0.24	3.67	0.13
23	3.77	3.69	−0.08	3.69	0.03
24a	4.38	4.12	−0.26	4.12	−0.77
25	4.49	4.40	−0.09	4.40	−0.62
26	4.44	4.25	−0.19	4.25	−0.05
27	4.01	3.74	−0.27	3.74	0.17
28a	3.81	4.34	0.53	4.34	0.65
29	4.95	4.94	−0.01	4.94	0.21
30	4.23	4.25	0.02	4.25	−0.01
31	4.25	4.23	−0.02	4.23	0.13
32	4.40	4.62	0.22	4.62	0.11
33	4.40	4.15	−0.25	4.15	−0.56
34	3.16	3.72	0.56	3.72	0.35
35	4.65	4.52	−0.13	4.52	−0.23
36	4.17	4.36	0.19	4.36	0.17
37a	4.48	4.25	−0.23	4.25	−0.21
38	4.40	4.60	0.20	4.60	0.06

^aTest set. CoMFA, comparative force field analysis; CoMSIA, comparative similarity indices analysis; IC₅₀, half maximal inhibitory concentration; pIC₅₀, −log(IC₅₀).