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. 2011 Dec 1;12(12):8713–8739. doi: 10.3390/ijms12128713

Table 3.

The experimental pIC50, predicted pIC50 and residual values of all compounds derived from the CoMFA models.

Compound pIC50 Model 1 Model 2 Model 3

Prediction Residue Prediction Residue Prediction Residue
1 * 5.375 5.848 −0.473 5.227 0.148 5.380 −0.005
2 * 5.000 5.934 −0.934 5.406 −0.406 5.063 −0.063
3 5.000 5.824 −0.824 5.228 −0.228 4.778 0.222
4 5.000 5.724 −0.724 4.795 0.205 5.298 −0.298
5 6.365 6.544 −0.180 6.382 −0.018 6.282 0.082
6 5.000 6.101 −1.101 5.591 −0.591 5.653 −0.653
7 6.367 6.074 0.293 5.935 0.432 5.765 0.602
8 5.000 6.394 −1.394 5.096 −0.096 4.798 0.202
9 5.000 6.543 −1.543 4.966 0.034 5.060 −0.060
10 * 7.292 6.249 1.043 7.358 −0.066 6.423 0.869
11 6.060 5.547 0.513 6.153 −0.093 6.165 −0.106
12 6.461 6.536 −0.075 6.401 0.060 6.286 0.175
13 7.000 5.914 1.086 7.105 −0.105 6.575 0.425
14 7.377 6.378 0.999 7.359 0.018 7.120 0.257
15 6.870 6.068 0.802 6.798 0.072 6.649 0.221
16 6.592 5.970 0.622 6.402 0.190 6.886 −0.294
17 6.312 6.354 −0.042 6.395 −0.083 6.125 0.187
18 5.000 5.892 −0.892 5.074 −0.074 6.189 −1.189
19 7.824 6.040 1.784 7.420 0.404 6.858 0.966
20 * 6.959 6.260 0.699 6.240 0.719 7.193 −0.234
21 6.438 6.216 0.222 6.485 −0.047 6.749 −0.311
22 * 5.952 6.490 −0.538 6.844 −0.892 6.745 −0.793
23 * 5.683 6.250 −0.567 5.481 0.202 6.781 −1.098
24 5.428 6.150 −0.722 5.564 −0.136 6.110 −0.682
25 5.806 6.316 −0.511 6.198 −0.393 6.044 −0.238
26 * 6.556 6.624 −0.068 6.279 0.277 6.216 0.340
27 6.026 6.216 −0.191 6.005 0.021 6.035 −0.010
28 * 6.023 6.609 −0.586 6.150 −0.127 6.212 −0.189
29 5.706 6.380 −0.674 5.686 0.020 5.724 −0.018
30 * 5.692 6.772 −1.080 6.168 −0.476 6.094 −0.402
31 5.688 5.964 −0.276 5.904 −0.216 5.913 −0.225
32 * 6.334 6.768 −0.435 5.746 0.587 7.694 −1.361
33 6.963 7.711 −0.748 7.152 −0.189 6.698 0.265
34 7.398 6.327 1.071 7.573 −0.175 7.330 0.068
35 * 8.155 7.441 0.714 8.503 −0.348 8.226 −0.071
36 5.000 5.874 −0.874 5.070 −0.070 5.195 −0.195
37 6.824 6.153 0.671 6.920 −0.096 6.796 0.028
38 5.598 5.973 −0.375 5.145 0.453 5.588 0.010
39 6.932 6.387 0.545 6.681 0.251 6.716 0.216
40 6.016 7.373 −1.357 6.026 −0.010 5.755 0.261
41 * 6.910 7.384 −0.474 6.320 0.590 7.188 −0.278
42 8.097 7.501 0.596 8.130 −0.033 8.653 −0.556
43 7.114 7.318 −0.204 7.163 −0.050 7.056 0.058
44 8.699 7.428 1.271 8.567 0.132 8.275 0.424
45 7.456 7.522 −0.066 7.163 0.293 7.905 −0.449
46 * 5.000 7.379 −2.379 5.528 −0.528 4.123 0.877
47 8.398 7.156 1.242 8.361 0.037 8.363 0.035
48 * 8.398 7.276 1.122 7.868 0.530 8.064 0.334
49 8.222 7.609 0.613 7.959 0.263 8.069 0.153
50 * 7.824 7.300 0.524 7.527 0.297 7.675 0.149
51 8.155 7.316 0.839 8.152 0.003 7.918 0.237
52 8.222 7.518 0.704 8.339 −0.117 8.073 0.149
53 * 8.523 7.555 0.968 8.221 0.302 8.579 −0.056
54 7.222 6.432 0.790 7.500 −0.278 7.182 0.040
55 7.602 7.416 0.186 7.967 −0.365 7.685 −0.083
56 * 7.482 7.453 0.028 6.750 0.732 8.656 −1.175
57 6.699 7.505 −0.806 7.303 −0.604 6.568 0.131
58 8.523 7.497 1.026 8.082 0.441 8.499 0.024
59 8.222 7.333 0.889 8.070 0.152 8.018 0.204
60 6.813 7.516 −0.704 6.580 0.233 7.415 −0.603
61 6.697 7.502 −0.805 6.439 0.258 7.358 −0.661
62 * 7.377 7.417 −0.040 7.465 −0.088 7.735 −0.358
63 7.222 7.129 0.093 7.568 −0.346 6.608 0.614
64 * 6.975 7.354 −0.379 6.220 0.755 7.077 −0.102
65 6.827 7.660 −0.833 6.591 0.236 7.034 −0.207
66 * 7.081 7.358 −0.277 6.546 0.535 6.968 0.113
67 7.357 7.555 −0.199 7.285 0.071 6.833 0.523
68 6.650 7.634 −0.984 6.181 0.469 6.117 0.533
69 6.554 7.291 −0.737 6.763 −0.209 6.665 −0.111
70 * 7.367 7.521 −0.155 6.587 0.780 7.756 −0.390
71 7.482 7.562 −0.081 8.013 −0.532 7.765 −0.284
72 7.284 7.647 −0.363 7.332 −0.048 7.703 −0.419
73 8.699 7.541 1.158 8.292 0.407 8.235 0.464
*

Test set compounds.