Table 4.
Experimental and predicted pIC50 and residual values for the analyzed compounds obtained with the CoMSIA model.
| Mol | Exp. pIC50 | Pred. pIC50 | Residual | Mol | Exp. pIC50 | Pred. pIC50 | Residual |
|---|---|---|---|---|---|---|---|
| 1 | 5.331 | 5.620 | −0.29 | 46 t | 8.009 | 7.774 | 0.23 |
| 2 t | 6.076 | 6.034 | 0.04 | 47 | 6.575 | 6.286 | 0.29 |
| 3 | 6.893 | 6.317 | 0.58 | 48 | 7.987 | 7.699 | 0.29 |
| 4 t | 5.607 | 5.961 | −0.35 | 49 | 7.886 | 7.915 | −0.03 |
| 5 | 5.558 | 6.107 | −0.55 | 50 | 7.301 | 7.231 | 0.07 |
| 6 | 5.176 | 5.295 | −0.12 | 51 | 5.574 | 6.018 | −0.44 |
| 7 | 5.331 | 5.438 | −0.11 | 52 t | 7.638 | 7.624 | 0.01 |
| 8 | 6.456 | 6.032 | 0.42 | 53 | 5.933 | 6.164 | −0.23 |
| 9 t | 5.815 | 6.141 | −0.33 | 54 | 5.984 | 5.876 | 0.11 |
| 10 | 6.310 | 6.291 | 0.02 | 55 | 6.495 | 6.381 | 0.11 |
| 11 | 7.131 | 6.816 | 0.31 | 56 | 7.155 | 7.619 | −0.46 |
| 12 | 7.208 | 7.689 | −0.48 | 57 | 6.495 | 6.436 | 0.06 |
| 13 | 7.921 | 7.810 | 0.11 | 58 t | 7.155 | 7.268 | −0.11 |
| 14 t | 7.337 | 7.386 | −0.05 | 59 | 7.638 | 7.512 | 0.13 |
| 15 | 7.824 | 7.497 | 0.33 | 60 | 7.444 | 7.467 | −0.02 |
| 16 | 8.854 | 8.718 | 0.14 | 61 | 7.553 | 7.408 | 0.14 |
| 17 | 7.921 | 8.062 | −0.14 | 62 | 6.854 | 6.741 | 0.11 |
| 18 | 8.319 | 7.972 | 0.35 | 63 | 8.658 | 8.820 | −0.16 |
| 19 | 8.432 | 8.206 | 0.23 | 64 | 8.824 | 8.740 | 0.08 |
| 20 t | 6.959 | 7.170 | −0.21 | 65 | 10.143 | 10.287 | −0.14 |
| 21 | 8.770 | 8.758 | 0.01 | 66 | 10.602 | 10.685 | −0.08 |
| 22 | 8.538 | 8.559 | −0.02 | 67 t | 10.143 | 9.759 | 0.38 |
| 23 t | 6.921 | 7.421 | −0.50 | 68 | 10.097 | 10.144 | −0.05 |
| 24 | 8.620 | 8.273 | 0.35 | 69 | 8.061 | 8.023 | 0.04 |
| 25 | 9.036 | 9.126 | −0.09 | 70 | 8.114 | 8.106 | 0.01 |
| 26 | 8.678 | 8.415 | 0.26 | 71 | 7.495 | 7.397 | 0.10 |
| 27 | 9.174 | 9.057 | 0.12 | 72 | 6.987 | 6.787 | 0.20 |
| 28 | 8.495 | 8.427 | 0.07 | 73 t | 7.553 | 7.707 | −0.15 |
| 29 | 8.921 | 9.236 | −0.32 | 74 | 7.553 | 7.757 | −0.20 |
| 30 t | 9.066 | 8.814 | 0.25 | 75 | 8.237 | 7.347 | 0.89 |
| 31 | 7.482 | 6.743 | 0.74 | 76 | 5.886 | 5.739 | 0.15 |
| 32 | 6.818 | 6.490 | 0.33 | 77 | 8.174 | 8.153 | 0.02 |
| 33 | 5.731 | 6.422 | −0.69 | 78 t | 8.469 | 8.155 | 0.31 |
| 34 | 6.762 | 6.654 | 0.11 | 79 | 7.161 | 7.463 | −0.30 |
| 35 | 5.886 | 6.710 | −0.82 | 80 | 8.000 | 8.225 | −0.23 |
| 36 | 6.714 | 6.734 | −0.02 | 81 | 7.658 | 8.237 | −0.58 |
| 37 t | 6.460 | 6.848 | −0.39 | 82 | 9.301 | 9.394 | −0.09 |
| 38 | 6.590 | 6.753 | −0.16 | 83 | 7.337 | 7.216 | 0.12 |
| 39 | 7.499 | 7.072 | 0.43 | 84 t | 7.482 | 7.278 | 0.20 |
| 40 | 7.018 | 6.901 | 0.12 | 85 | 7.000 | 7.134 | −0.13 |
| 41 t | 6.845 | 6.878 | −0.03 | 86 | 7.770 | 8.110 | −0.34 |
| 42 | 5.972 | 6.412 | −0.44 | 87 | 6.854 | 6.957 | −0.10 |
| 43 | 6.079 | 6.471 | −0.39 | 88 | 9.000 | 8.926 | 0.07 |
| 44 | 7.161 | 7.148 | 0.01 | 89 | 8.886 | 8.686 | 0.20 |
| 45 t | 7.574 | 7.855 | −0.28 | 90 | 9.000 | 8.960 | 0.04 |
t test set compound.