Research Article
3D-QSAR Study on a Series of VEGFR-2 Kinase Inhibitors: 3-Pyrrole Substituted Indolin-2-Ones Compounds
Table 3
The comparison of experimental and predicted activities of 34 compounds in training set and test set.
| Compd. | Experimental pIC50 | Predicted pIC50 | Residuala | Compd. | Experimental pIC50 | Predicted pIC50 | Residuala |
| 1 | 5.910 | 6.338 | −0.428 | 18 | 6.854 | 6.171 | 0.683 | 2 | 6.523 | 6.503 | 0.020 | 19 | 6.523 | 5.998 | 0.525 | 3 | 7.301 | 7.312 | −0.011 | 20 | 5.360 | 5.654 | −0.294 | 4 | 7.097 | 7.317 | −0.220 | 21 | 6.284 | 5.955 | 0.329 | 5 | 7.569 | 7.337 | 0.232 | 22 | 7.699 | 7.963 | −0.264 | 6 | 7.495 | 7.341 | 0.154 | 23 | 6.699 | 6.903 | −0.204 | 7 | 7.097 | 7.318 | −0.221 | 24 | 6.456 | 6.644 | −0.188 | 8 | 7.222 | 7.392 | −0.170 | 25 | 4.548 | 5.512 | −0.964 | 9 | 7.602 | 6.551 | 1.051 | 26* | 6.000 | 5.683 | 0.317 | 10 | 7.046 | 7.230 | −0.184 | 27* | 5.670 | 6.230 | −0.560 | 11 | 6.796 | 7.079 | −0.283 | 28* | 6.620 | 6.127 | 0.493 | 12 | 7.071 | 7.046 | 0.025 | 29* | 6.036 | 6.123 | −0.087 | 13 | 5.614 | 6.043 | −0.429 | 30* | 5.870 | 6.061 | −0.191 | 14 | 5.762 | 6.344 | −0.582 | 31* | 6.523 | 5.955 | 0.568 | 15 | 7.155 | 6.047 | 1.108 | 32* | 7.046 | 6.037 | 1.009 | 16 | 5.900 | 5.817 | 0.083 | 33* | 5.833 | 5.687 | 0.146 | 17 | 5.081 | 5.850 | −0.769 | 34* | 6.347 | 5.909 | 0.438 |
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Test set; Residuala = Experimental – Predicted.
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