以证据为基础的补充和替代医学
研究文章

从中医治疗急性淋巴细胞白血病

表5

pIC50实验值与预测值的45 DHFR抑制剂使用构造CoMFA和CoMSIA模型。
DHFR抑制剂。 实验pIC50 CoMFA CoMSIA_EHDA CoMSIA_EHA
预测 剩余 预测 剩余 预测 剩余
1 4.710 4.652 0.0580 4.481 0.229 4.532 0.178
2 4.609 4.606 0.0031 4.635 −0.026 4.662 −0.053
3 * 4.231 4.576 −0.3454 4.333 −0.102 4.407 −0.176
4 4.662 5.027 −0.3655 4.698 −0.037 4.701 −0.039
5 * 4.524 4.571 −0.0467 4.807 −0.283 4.797 −0.273
6 4.893 4.476 0.4168 4.723 0.170 4.651 0.242
7 * 7.161 6.810 0.3512 7.287 −0.126 7.359 −0.198
8 6.810 6.529 0.2807 6.722 0.088 6.723 0.087
9 * 6.261 6.495 −0.2338 6.270 −0.009 6.240 0.021
10 6.873 6.648 0.2249 6.808 0.065 6.832 0.041
11 6.762 6.793 −0.0310 6.686 0.076 6.645 0.117
12 5.747 5.749 −0.0019 5.767 −0.020 5.705 0.042
13 5.273 5.346 −0.0727 5.245 0.028 5.279 −0.006
14 7.509 7.454 0.0546 7.494 0.015 7.522 −0.013
15 8.046 8.322 −0.2762 8.056 −0.010 8.052 −0.006
16 7.699 8.127 −0.4280 8.130 −0.431 8.110 −0.411
17 7.495 7.670 −0.1751 7.871 −0.376 7.820 −0.325
18 8.222 8.079 0.1428 8.130 0.092 8.105 0.117
19 7.569 7.561 0.0076 7.581 −0.012 7.609 −0.040
20. 8.097 8.207 −0.1101 8.105 −0.008 8.240 −0.143
21 8.155 8.007 0.1479 8.242 −0.087 8.215 −0.060
22 8.699 8.127 0.5720 8.130 0.569 8.110 0.589
23 * 7.377 7.636 −0.2592 7.325 0.052 7.318 0.059
24 8.155 7.670 0.4849 7.871 0.284 7.820 0.335
25 6.807 7.113 −0.3061 6.902 −0.095 6.824 −0.017
26 7.959 7.987 −0.0284 7.887 0.072 7.975 −0.016
27 7.824 7.763 0.0609 7.981 −0.157 7.955 −0.131
28 7.854 7.839 0.0149 7.906 −0.052 7.850 0.004
29日 7.824 7.843 −0.0191 7.824 0.000 7.827 −0.003
30. 7.745 7.914 −0.1693 7.736 0.009 7.733 0.012
31日 7.658 8.069 −0.4114 7.665 −0.007 7.654 0.004
32 8.222 8.005 0.2168 7.848 0.374 7.814 0.408
33 * 8.000 8.100 −0.1000 7.978 0.022 8.010 −0.010
34 7.886 7.455 0.4311 7.947 −0.061 7.811 0.075
35 8.222 7.981 0.2408 8.208 0.014 8.237 −0.015
36个* 8.000 8.173 −0.1730 8.130 −0.130 8.139 −0.139
37 8.155 8.180 −0.0251 8.170 −0.015 8.187 −0.032
38 8.097 8.122 −0.0251 8.097 0.000 8.097 0.000
39 * 8.000 7.990 0.0100 8.007 −0.007 8.054 −0.054
40 7.770 7.683 0.0866 7.832 −0.062 7.697 0.073
41 7.959 8.223 −0.2644 7.883 0.076 7.907 0.052
42 8.097 7.974 0.1229 8.040 0.057 8.150 −0.053
43 8.046 7.996 0.0498 8.052 −0.006 8.061 −0.015
44 * 7.387 7.542 −0.1548 7.567 −0.180 7.590 −0.203
45 7.495 7.449 0.0459 7.484 0.011 7.516 −0.021
测试集。