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Table 4 Calculations of the external prediction correlation coefficient (Rext2) of the test set data

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 Yexp Ypred (Yexp- Ypred) (Yexp − Ymtrn) (Yexp- Ypred)2 (Yexp − Ymtrn)2
1 69.8382 − 85.778 4.200617 1.282063 337.8195 25.44033 5.057 5.009 0.048895 0.222726 0.002391 0.049607
12 72.93179 − 768.015 23.75772 1.282063 363.9795 27.10589 4.560 4.607 − 0.0474 − 0.27442 0.002246 0.075305
16 78.58738 − 55.6998 − 7.88985 1.531328 410.3691 26.61358 5.136 5.407 − 0.27107 0.301313 0.073478 0.090789
20 70.68641 − 437.171 35.74556 1.400586 358.2108 27.26468 4.583 4.695 − 0.11219 − 0.25158 0.012587 0.063291
22 69.72841 − 264.142 28.89506 1.649852 341.7769 27.13952 4.500 4.478 0.022508 − 0.33404 0.000507 0.111586
23 74.582 − 584.449 37.55379 1.649852 387.9617 28.57307 4.579 4.584 − 0.00388 − 0.25489 1.51E−05 0.064969
27 72.822 − 221.898 20.36558 1.649852 372.1313 27.99117 4.758 4.699 0.059326 − 0.07681 0.00352 0.0059
29 74.582 − 114.504 19.85069 1.649852 386.4599 27.625 5.151 5.063 0.087798 0.316425 0.007709 0.100125
33 79.38258 − 558.235 4.732507 1.638094 402.6387 28.98203 5.017 5.228 − 0.21109 0.182055 0.044557 0.033144
37 75.3772 − 488.134 41.10432 1.756617 380.9881 28.52711 5.031 5.089 − 0.05886 0.195814 0.003465 0.038343
39 70.10182 − 368.441 15.09024 1.638094 334.5215 28.33253 4.622 4.466 0.155737 − 0.2128 0.024254 0.045286
40 73.19541 − 399.582 15.59836 1.638094 361.4098 28.21521 4.706 4.715 − 0.00863 − 0.1288 7.45E−05 0.016588
           Sum 0.174802 0.694934
  1. Rtest2 = 1 − \(\frac{{\sum ({Y}_{\mathrm{pred}}-{Y}_{\mathrm{exp}})}^{2}}{\sum ({Y}_{\mathrm{exp}}-{{Y}_{\mathrm{mtraining}})}^{2}}\) = 0.174802/ 0.694934
  2. Rpred2 = 0.7485
  3. where Yexp and Ypred are the experimental and predicted pIC50 of the test set compounds