. 2014 Nov 14;15(11):20927–20947. doi: 10.3390/ijms151120927

Table 3.

Observed and predicted pIC₅₀ of the training and test sets using CoMFA and CoMSIA models.

Compound	Observed pIC₅₀	CoMFA		CoMSIA
Compound	Observed pIC₅₀	Pred.	Res.	Pred.	Res.
1	5.284	5.247	0.037	5.357	−0.073
2 ^a	4.644	5.642	−0.998	5.744	−1.100
3	5.194	5.152	0.042	5.192	0.002
4	5.284	5.191	0.093	5.278	0.006
5 ^a	4.742	5.314	−0.572	5.822	−1.080
6	6.950	7.149	−0.199	7.064	−0.114
7	7.928	7.778	0.150	7.867	0.061
8 ^a	7.081	7.102	−0.021	7.477	−0.396
9	6.742	6.804	−0.062	6.711	0.031
10	5.662	5.722	−0.060	5.678	−0.016
11	7.699	7.598	0.101	7.685	0.014
12	7.300	7.272	0.028	7.281	0.019
13	7.313	7.378	−0.065	7.361	−0.048
14 ^a	5.481	6.542	−1.061	6.181	−0.700
15	6.745	6.869	−0.124	6.830	−0.085
16	6.796	6.746	0.050	6.726	0.070
17	5.310	5.348	−0.038	5.307	0.003
18 ^a	6.738	6.668	0.070	7.123	−0.385
19	6.870	6.811	0.059	6.888	−0.018
20	6.013	5.965	0.048	6.062	−0.049
21	6.648	6.436	0.212	6.267	0.381
22 ^a	6.839	6.132	0.707	5.958	0.881
23	5.761	6.102	−0.341	6.057	−0.296
24	5.939	6.008	−0.069	5.888	0.051
25 ^a	6.229	6.236	−0.007	6.359	−0.130
26	6.125	6.074	0.051	6.151	−0.026
27	6.347	6.301	0.046	6.365	−0.018
28	6.328	6.282	0.046	6.292	0.036
29 ^a	5.138	5.202	−0.064	5.084	0.054
30	5.147	5.186	−0.039	5.122	0.025
31	5.148	5.165	−0.017	5.111	0.037
32	5.155	5.154	0.001	5.148	0.007
33	5.182	5.169	0.013	5.184	−0.002
34 ^a	5.190	5.185	0.005	5.157	0.033
35	5.173	5.184	−0.011	5.186	−0.013
36	5.180	5.187	−0.007	5.160	0.020
37	5.161	5.127	0.034	5.146	0.015
38	5.166	5.194	−0.028	5.153	0.013
39 ^a	5.236	5.222	0.014	5.233	0.003
40	5.238	5.284	−0.046	5.234	0.004
41 ^a	5.246	5.237	0.009	5.273	−0.027
42	5.264	5.291	−0.027	5.282	−0.018
43	5.198	5.156	0.042	5.200	−0.002
44	5.213	5.222	−0.009	5.209	0.004
45	5.221	5.177	0.044	5.236	−0.015
46 ^a	5.228	5.230	−0.002	5.247	−0.019
47	5.281	5.243	0.038	5.270	0.011
48	5.312	5.310	0.002	5.277	0.035
49	5.309	5.265	0.044	5.294	0.015
50	5.311	5.285	0.026	5.271	0.040
51 ^a	5.321	5.279	0.042	5.337	−0.016
52	5.341	5.341	0.000	5.339	0.002
53	5.370	5.303	0.067	5.377	−0.007
54	5.381	5.356	0.025	5.388	−0.007
55 ^a	5.541	5.626	−0.085	5.603	−0.062
56	5.577	5.640	−0.063	5.574	0.003
57	5.521	5.594	−0.073	5.565	−0.044
58	5.536	5.656	−0.120	5.569	−0.033
59	5.611	5.633	−0.022	5.638	−0.027
60 ^a	5.676	5.698	−0.022	5.641	0.035
61	5.703	5.659	0.044	5.682	0.021
62	5.740	5.714	0.026	5.690	0.050
63	5.455	5.408	0.047	5.475	−0.020
64	5.469	5.469	0.000	5.479	−0.010
65 ^a	5.476	5.442	0.034	5.522	−0.046
66	5.491	5.491	0.000	5.526	−0.035

^a Test-set compounds.