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Table 2 Statistical parameters of the CoMFA and CoMSIA models

From: Relationship between the binding free energy and PCBs’ migration, persistence, toxicity and bioaccumulation using a combination of the molecular docking method and 3D-QSAR

Model 1ULJ 1WQL 2YFJ 2YFL 2GBX 2XSH 2E4P 3GZX 3GZY
CoMFA
 n 18 10 14 15 20 10 7 10 15
 q2 0.908 0.902 0.818 0.826 0.896 0.82 0.691 0.873 0.585
 r2 0.948 0.931 0.881 0.892 0.948 0.862 0.770 0.905 0.717
 SEE 1.380 1.195 0.804 0.728 0.681 0.700 0.357 0.742 0.409
 F 192.403 269.003 102.590 106.547 169.704 123.646 95.879 189.390 32.668
 S 0.381 0.391 0.341 0.302 0.336 0.391 0.387 0.389 0.319
 E 0.619 0.609 0.659 0.698 0.664 0.609 0.613 0.611 0.681
CoMSIA
 n 15 18 10 20 8 20 3 19 16
 q2 0.897 0.897 0.799 0.801 0.869 0.811 0.681 0.855 0.521
 r2 0.915 0.930 0.825 0.865 0.888 0.856 0.714 0.905 0.630
 SEE 1.750 1.236 0.964 0.828 0.965 0.733 0.394 0.763 0.469
 F 138.685 139.531 93.571 59.999 197.637 55.866 170.659 94.295 20.393
 S 0.024 0.030 0.009 0.027 0.009 0.025 0.008 0.027 0.031
 E 0.769 0.681 0.837 0.716 0.831 0.721 0.848 0.709 0.677
 H 0.207 0.289 0.154 0.257 0.160 0.254 0.144 0.264 0.292
 D
 A
  1. N, optimum number of components; r2, correlation coefficient; q2, cross-validated val; SEE, standard error of the estimate; F, Fischer’s test value; S, steric; E, electrostatic; H, hydrophobic; D, hydrogen bond donor; A, hydrogen bond acceptor