Research Article
Receptor Guided 3D-QSAR: A Useful Approach for Designing of IGF-1R Inhibitors
Table 4
Experimental and predicted activities with their residuals by CoMFA and CoMSIA analyses of the training set.
| n. | CoMFA | CoMSIA | Experimental | Predicted | Predicted | pIC50 | pIC50 | Residual | pIC50 | Residual |
| 1 | 5.706 | 5.553 | 0.153 | 5.646 | 0.060 | 2 | 6.286 | 6.296 | 0.010 | 6.172 | 0.114 | 3 | 5.870 | 5.948 | 0.078 | 5.781 | 0.089 | 4 | 5.480 | 5.888 | 0.408 | 5.814 | 0.334 | 6 | 5.979 | 5.365 | 0.614 | 5.421 | 0.558 | 9 | 5.202 | 5.275 | 0.073 | 5.074 | 0.128 | 10 | 5.963 | 6.200 | 0.237 | 6.199 | 0.236 | 11 | 6.218 | 6.191 | 0.027 | 6.135 | 0.083 | 12 | 6.650 | 6.276 | 0.374 | 6.330 | 0.320 | 13 | 6.292 | 6.065 | 0.227 | 5.849 | 0.443 | 14 | 5.910 | 5.870 | 0.040 | 5.842 | 0.068 | 15 | 6.465 | 6.487 | 0.022 | 6.363 | 0.102 | 16 | 5.674 | 5.927 | 0.253 | 5.787 | 0.113 | 18 | 5.484 | 5.473 | 0.011 | 5.589 | 0.105 | 19 | 5.238 | 5.102 | 0.136 | 5.579 | 0.341 | 20 | 5.550 | 5.615 | 0.065 | 5.625 | 0.075 | 21 | 6.047 | 6.015 | 0.032 | 6.226 | 0.179 | 22 | 5.349 | 5.544 | 0.195 | 5.754 | 0.405 | 24 | 6.668 | 6.571 | 0.097 | 6.474 | 0.194 | 25 | 5.870 | 6.034 | 0.164 | 5.832 | 0.038 | 26 | 5.777 | 5.929 | 0.152 | 6.416 | 0.639 | 27 | 6.606 | 6.586 | 0.02 | 6.498 | 0.108 | 28 | 5.979 | 5.981 | 0.002 | 5.676 | 0.303 | 29 | 5.455 | 5.471 | 0.016 | 5.562 | 0.107 | 30 | 5.421 | 5.473 | 0.052 | 5.604 | 0.183 | 32 | 6.656 | 6.366 | 0.290 | 6.297 | 0.359 | 33 | 6.111 | 6.366 | 0.255 | 6.297 | 0.186 | 35 | 5.740 | 5.706 | 0.034 | 6.068 | 0.328 | 37 | 5.886 | 5.934 | 0.048 | 5.864 | 0.022 | 38 | 5.857 | 5.828 | 0.029 | 5.763 | 0.094 | 39 | 6.924 | 6.826 | 0.098 | 6.785 | 0.139 | 40 | 6.642 | 6.826 | 0.184 | 6.785 | 0.143 | 41 | 6.939 | 7.009 | 0.070 | 6.951 | 0.012 | 42 | 7.092 | 7.032 | 0.060 | 6.916 | 0.176 | 43 | 6.987 | 7.012 | 0.025 | 7.008 | 0.021 | 46 | 7.051 | 6.950 | 0.101 | 7.130 | 0.079 | 47 | 7.222 | 7.325 | 0.103 | 7.126 | 0.096 | 48 | 6.780 | 6.763 | 0.017 | 6.881 | 0.101 | 50 | 6.830 | 6.776 | 0.054 | 6.842 | 0.012 | 51 | 6.658 | 6.648 | 0.010 | 6.806 | 0.148 | 52 | 6.577 | 6.547 | 0.030 | 6.429 | 0.148 | 53 | 6.279 | 6.328 | 0.049 | 6.298 | 0.019 | 54 | 6.256 | 6.328 | 0.072 | 6.298 | 0.042 |
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