Table 3.

Experimental and predicted pEC₅₀ and residual values for analyzed compounds according to CoMFA and CoMSIA.

		CoMFA		CoMSIA
Molecule	Experimental pEC50	Predicted pEC50	Residual	Predicted pEC50	Residual
1 t	6.538	6.263	0.27	6.435	0.10
2	6.745	6.760	−0.02	6.743	0.00
3	6.553	6.532	0.02	6.552	0.00
4	6.602	6.610	−0.01	6.596	0.01
5	6.482	6.494	−0.01	6.496	−0.01
6 t	6.553	6.811	−0.26	6.444	0.11
7	5.602	5.559	0.04	5.635	−0.03
8 t	5.018	4.969	0.05	4.646	0.37
9	6.187	6.205	−0.02	6.197	−0.01
10 t	6.745	6.761	−0.02	6.651	0.09
11 t	6.854	7.136	−0.28	6.830	0.02
12	6.886	6.893	−0.01	6.965	−0.08
13	6.569	6.667	−0.10	6.721	−0.15
14 t	6.721	6.707	0.01	6.826	−0.10
15	6.585	6.601	−0.02	6.569	0.02
16	7.208	7.144	0.06	6.953	0.26
17	6.553	6.530	0.02	6.632	−0.08
18 t,a	6.301	5.853	0.45	6.601	−0.30
19	5.699	5.636	0.06	5.613	0.09
20	4.921	5.049	−0.13	4.908	0.01
21	3.886	3.794	0.09	3.894	−0.01
22	5.032	5.157	−0.13	4.980	0.05
23 t,a	5.721	6.157	−0.44	5.908	−0.19
24	6.357	6.362	−0.01	6.549	−0.19
25	5.854	5.818	0.04	5.979	−0.13
26	6.328	6.331	0.00	6.345	−0.02
27	6.292	6.269	0.02	6.303	−0.01
28	6.398	6.288	0.11	6.404	−0.01
29	6.569	6.604	−0.04	6.605	−0.04
30	6.553	6.601	−0.05	6.534	0.02
31	6.469	6.539	−0.07	6.403	0.07
32	7.000	6.984	0.02	6.964	0.04
33	7.000	6.921	0.08	6.904	0.10
34 t	6.569	6.244	0.32	6.539	0.03
35	6.796	6.835	−0.04	6.710	0.09
36	6.699	6.696	0.00	6.572	0.13
37 t	6.638	6.503	0.14	6.448	0.19
38	6.638	6.570	0.07	6.601	0.04
39	6.770	6.781	−0.01	6.902	−0.13
40 t,b	6.495	6.678	−0.18	6.910	−0.42
41 t,b	6.187	6.390	−0.20	6.718	−0.53

^t Test set compounds; ^a CoMFA outliers; ^b CoMSIA outliers.