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Table 3 Values of different types of molecular descriptors that have appeared in model 1, experimental and predicted pIC50

From: Computational modeling, ligand-based drug design, drug-likeness and ADMET properties studies of series of chromen-2-ones analogues as anti-cancer agents

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