Table 3 Values of different types of molecular descriptors that have appeared in model 1, experimental and predicted pIC50
Name | Apol | ATSC8m | ATSC7s | SM1_Dzm | SpAbs_Dzs | ZMIC4 | Exp pIC50 | Pred pIC50 | Residual values |
|---|---|---|---|---|---|---|---|---|---|
2 | 76.02538 | − 511.394 | 7.008239 | 1.282063 | 387.2488 | 26.52987 | 5.12 | 5.098739 | 0.022165 |
3 | 74.69179 | − 387.898 | 6.193359 | 1.282063 | 374.857 | 26.21461 | 5.206908 | 5.176698 | 0.030211 |
4 | 76.45179 | − 461.806 | 4.403051 | 1.282063 | 392.8177 | 26.59491 | 5.232102 | 5.140775 | 0.091327 |
5 | 75.49379 | − 296.667 | 5.573471 | 1.531328 | 402.4475 | 26.65645 | 4.323764 | 4.384738 | − 0.06097 |
6 | 78.21858 | − 291.019 | 7.702415 | 1.424563 | 429.1153 | 26.93659 | 4.806041 | 4.896536 | − 0.0905 |
7 | 73.73379 | − 219.21 | 0.728265 | 1.531328 | 364.528 | 27.52942 | 5.079877 | 4.989133 | 0.090744 |
8 | 79.92096 | − 629.4 | 3.951389 | 1.531328 | 415.1461 | 28.48906 | 4.990974 | 5.070446 | − 0.07947 |
10 | 81.68096 | − 525.919 | 2.964508 | 1.531328 | 430.3128 | 28.13309 | 5.344862 | 5.395041 | − 0.05018 |
11 | 82.11417 | − 369.884 | 7.882883 | 1.673828 | 463.1924 | 28.97157 | 4.906929 | 4.855971 | 0.050958 |
12 | 66.74462 | − 322.919 | 20.87111 | 1.282063 | 315.6919 | 26.03773 | 4.547447 | 4.525972 | 0.021475 |
13 | 71.5982 | − 637.728 | 22.96139 | 1.282063 | 351.8555 | 26.8069 | 4.68508 | 4.694322 | − 0.00924 |
14 | 70.6402 | 278.127 | − 10.5874 | 1.531328 | 346.1908 | 25.91132 | 5.020907 | 4.988915 | 0.031992 |
15 | 75.49379 | − 36.6476 | − 7.9154 | 1.531328 | 382.9678 | 26.65645 | 5.074688 | 5.150156 | − 0.07547 |
17 | 79.02058 | − 24.4477 | − 1.44281 | 1.673828 | 440.2504 | 27.35784 | 4.754734 | 4.722681 | 0.032053 |
18 | 65.83282 | − 106.726 | 33.4814 | 1.400586 | 322.3998 | 26.51099 | 4.488651 | 4.546728 | − 0.05808 |
19 | 72.02 | − 573.958 | 36.53421 | 1.400586 | 370.4859 | 27.55149 | 4.578725 | 4.58991 | − 0.01119 |
21 | 73.78 | − 464.979 | 35.60511 | 1.400586 | 384.7591 | 27.18907 | 4.946154 | 4.950763 | − 0.00461 |
24 | 74.582 | − 589.541 | 31.62424 | 1.649852 | 378.6411 | 27.83961 | 4.666956 | 4.611436 | 0.05552 |
25 | 76.342 | − 483.953 | 37.0656 | 1.649852 | 403.2157 | 28.20248 | 4.900319 | 4.909093 | − 0.00877 |
26 | 66.63482 | 262.9249 | 16.48696 | 1.649852 | 323.6971 | 26.99087 | 4.714668 | 4.687209 | 0.027458 |
28 | 71.48841 | − 81.1025 | 19.51191 | 1.649852 | 359.6619 | 27.71358 | 4.855737 | 4.817233 | 0.038504 |
30 | 71.43541 | − 225.952 | 1.505883 | 1.638094 | 335.6486 | 28.43851 | 4.748605 | 4.892375 | − 0.14377 |
31 | 77.62258 | − 654.296 | 5.409569 | 1.638094 | 393.3604 | 29.35224 | 4.813892 | 4.750034 | 0.063857 |
32 | 76.289 | − 549.968 | 4.533031 | 1.638094 | 381.4404 | 29.09015 | 4.842241 | 4.781636 | 0.060605 |
34 | 67.43003 | − 105.825 | 37.02106 | 1.756617 | 315.2689 | 27.96859 | 4.816445 | 4.798453 | 0.017992 |
35 | 73.6172 | − 585.876 | 41.43313 | 1.756617 | 364.8873 | 28.90328 | 4.778847 | 4.790285 | − 0.01144 |
36 | 72.28362 | − 461.299 | 40.51983 | 1.756617 | 353.5163 | 28.64644 | 4.836839 | 4.847156 | − 0.01032 |
38 | 65.24824 | − 10.4331 | 11.79608 | 1.638094 | 297.1394 | 27.62792 | 4.38321 | 4.399839 | − 0.01663 |
41 | 64.33645 | 259.7639 | 27.13186 | 1.756617 | 296.974 | 27.85831 | 4.77963 | 4.749339 | 0.030291 |
42 | 70.52362 | − 255.052 | 31.53991 | 1.756617 | 345.6058 | 28.80669 | 4.671009 | 4.700326 | − 0.02932 |
43 | 69.19003 | − 115.882 | 30.64934 | 1.756617 | 334.3837 | 28.55617 | 4.775208 | 4.783637 | − 0.00843 |
44 | 72.28362 | − 155.826 | 31.37194 | 1.756617 | 361.2802 | 28.42581 | 5.020452 | 5.017228 | 0.003223 |