Research Article
2D-QSAR and 3D-QSAR Analyses for EGFR Inhibitors
Table 3
Experimental and predicted PIC50 for topomer CoMFA model 2.
| Compound | Exp | Pre |
| Training set | 2 | 7.64 | 6.62 | 4 | 6.24 | 6.2 | 5 | 6.04 | 6.45 | 7 | 6 | 6.16 | 8 | 8 | 8.15 | 10 | 7.25 | 7.05 | 11 | 6.11 | 6.62 | 13 | 7 | 6.31 | 15 | 6.09 | 6.06 | 16 | 6.26 | 6.14 | 17 | 7.53 | 8.02 | 18 | 9.5 | 9.06 | 20 | 8.39 | 8.28 | 22 | 7.92 | 8.01 | 23 | 8.32 | 7.59 | 24 | 8.15 | 8.05 | 25 | 7.92 | 8.22 | 26 | 7.95 | 7.78 | 27 | 9.16 | 8.64 | 29 | 8.42 | 8.87 | 30 | 8.18 | 8.3 | 31 | 7.82 | 8.03 | 32 | 7.6 | 7.26 | 33 | 9.76 | 9.6 | 34 | 9.01 | 8.05 | 36 | 8.11 | 7.94 | 37 | 7.74 | 7.43 | 38 | 7.35 | 7.31 | 40 | 8.01 | 8.59 | 41 | 8.36 | 8.46 | 42 | 7.45 | 7.71 | 43 | 7.88 | 7.7 | 45 | 6.6 | 6.36 | 46 | 7.39 | 7.84 | 47 | 8 | 7.5 | 48 | 7.04 | 6.87 | 50 | 6.88 | 6.82 | 51 | 6.17 | 6.08 | 53 | 5.74 | 6.36 | 54 | 5.31 | 5.72 | 55 | 6.07 | 7.21 | 56 | 6.92 | 7.4 | 57 | 7.39 | 6.9 | 58 | 7.29 | 7.14 | 60 | 6.9 | 7.15 | 61 | 8.58 | 8.47 | 63 | 6.16 | 5.85 | 64 | 6.02 | 6.36 | 65 | 7.28 | 6.86 | 66 | 6.48 | 6.54 | 67 | 6.58 | 7 | 69 | 7.08 | 7.57 | 70 | 8.82 | 8.38 | 71 | 9.11 | 8.97 | 72 | 9.02 | 8.97 | 73 | 8.42 | 8.96 | 75 | 8.53 | 9.2 | 76 | 8.63 | 8.35 | 77 | 6.42 | 6.97 | 78 | 7.76 | 7.78 | 79 | 8.36 | 8.34 | 80 | 8.63 | 8.39 | 81 | 6.19 | 6.8 | 82 | 8.52 | 7.97 | 83 | 8.05 | 8.04 | 85 | 7.1 | 7.16 | 86 | 7.5 | 7.57 | 87 | 7.26 | 7.52 | 88 | 6.04 | 6.06 | 90 | 4.33 | 4.35 | 91 | 4.66 | 4.62 | 92 | 5 | 5.52 | 94 | 7.19 | 7.17 | 95 | 6.23 | 5.89 | 97 | 4.14 | 3.98 | 98 | 8.05 | 7.54 | 99 | 6.97 | 6.79 |
| Test set | 1 | 6.46 | 5.58 | 3 | 7.57 | 7.72 | 6 | 6.45 | 6.16 | 9 | 7.25 | 6.44 | 12 | 6.24 | 7.24 | 14 | 5.21 | 5.87 | 19 | 9.05 | 9.14 | 21 | 7.07 | 7.41 | 28 | 6.79 | 7.33 | 35 | 7.46 | 7.23 | 39 | 8.5 | 8.53 | 44 | 7.4 | 8.31 | 49 | 5.43 | 6.4 | 52 | 5.27 | 6.36 | 59 | 7.39 | 7.25 | 62 | 8.63 | 8.41 | 68 | 7.88 | 7.81 | 74 | 9.09 | 8.98 | 84 | 6.72 | 7.69 | 89 | 5.94 | 5.67 | 93 | 7.17 | 6.68 | 96 | 5.01 | 6.82 | 100 | 6.2 | 6.18 |
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