Table 2.
Summary of results from CoMFA and CoMSIA analysis for Model B a.
| Models | q2 | N | SEP | SEE | rncv2 | F | Relative % Contributions | ||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| S | E | H | D | A | |||||||
| CoMFA-S | −0.114 | 2 | 0.239 | 0.116 | 0.739 | 32.512 | 1 | - | - | - | - |
| CoMFA-E | 0.803 | 2 | 0.100 | 0.060 | 0.930 | 152.542 | - | 1 | - | - | - |
| CoMFA-SE | 0.810 | 3 | 0.101 | 0.041 | 0.968 | 221.25 | 28.2 | 71.8 | - | - | - |
| CoMSIA-S | 0.285 | 1 | 0.276 | 0.225 | 0.145 | 4.082 | 1 | - | - | - | - |
| CoMSIA-E | 0.585 | 3 | 0.164 | 0.091 | 0.872 | 49.948 | - | 1 | - | - | - |
| CoMSIA-H | 0.367 | 3 | 0.203 | 0.104 | 0.833 | 36.509 | - | - | 1 | - | - |
| CoMSIA-D | 0.200 | 2 | 0.223 | 0.161 | 0.584 | 16.162 | - | - | - | 1 | - |
| CoMSIA-A | 0.339 | 3 | 0.207 | 0.123 | 0.767 | 24.199 | - | - | - | - | 1 |
| CoMSIA-SE | 0.618 | 3 | 0.158 | 0.076 | 0.91 | 74.262 | 22.6 | 77.4 | - | - | - |
| CoMSIA-SEH | 0.604 | 3 | 0.160 | 0.067 | 0.932 | 100.153 | 13.8 | 57.7 | 28.5 | - | - |
| CoMSIA-SEHD | 0.710 | 8 | 0.156 | 0.017 | 0.996 | 601.957 | 9.3 | 34.0 | 21.7 | 35.0 | - |
| CoMSIA-SEHA | 0.711 | 10 | 0.166 | 0.012 | 0.998 | 985.125 | 9.6 | 35.3 | 22.6 | - | 32.5 |
| CoMSIA-SED | 0.628 | 3 | 0.155 | 0.068 | 0.929 | 96.290 | 14.8 | 45.6 | - | 39.6 | - |
| CoMSIA-SEA | 0.657 | 3 | 0.149 | 0.069 | 0.927 | 92.442 | 14.7 | 45.8 | - | - | 39.5 |
| CoMSIA-SEDA | 0.609 | 3 | 0.159 | 0.074 | 0.915 | 79.125 | 11.1 | 34.1 | - | 31.0 | 23.8 |
| CoMSIA-SH | 0.269 | 3 | 0.218 | 0.107 | 0.824 | 34.261 | 23.5 | - | 76.5 | - | - |
| CoMSIA-SD | 0.413 | 9 | 0.229 | 0.026 | 0.992 | 231.079 | 32.7 | - | - | 67.3 | - |
| CoMSIA-SA | 0.548 | 20 | 0.359 | 0.003 | 1.000 | 7159.795 | 25.0 | - | - | - | 75.0 |
| CoMSIA-SHD | 0.633 | 5 | 0.162 | 0.047 | 0.970 | 127.937 | 15.2 | - | 36.2 | 48.7 | - |
| CoMSIA-SHA | 0.69 | 19 | 0.272 | 0.001 | 1.000 | 86,018.515 | 15.5 | - | 33.9 | - | 50.7 |
| CoMSIA-SDA | 0.458 | 5 | 0.197 | 0.051 | 0.964 | 107.301 | 19.1 | - | - | 42.6 | 38.3 |
| CoMSIA-SHDA | 0.639 | 5 | 0.161 | 0.044 | 0.973 | 146.386 | 11.4 | - | 25.7 | 35.7 | 27.3 |
| CoMSIA-EH | 0.624 | 14 | 0.221 | 0.004 | 1.000 | 5870.861 | - | 61.1 | 38.9 | - | - |
| CoMSIA-ED | 0.579 | 3 | 0.165 | 0.086 | 0.886 | 56.746 | - | 53.5 | - | 46.5 | - |
| CoMSIA-EA | 0.599 | 3 | 0.161 | 0.086 | 0.886 | 56.816 | - | 54.1 | - | - | 45.9 |
| CoMSIA-EHD | 0.705 | 8 | 0.157 | 0.019 | 0.996 | 513.854 | - | 37.4 | 26.9 | 35.7 | - |
| CoMSIA-EHA | 0.719 | 8 | 0.154 | 0.019 | 0.996 | 492.026 | - | 39.2 | 27.4 | - | 33.4 |
| CoMSIA-EDA | 0.562 | 3 | 0.169 | 0.090 | 0.876 | 51.739 | - | 38.3 | - | 35.3 | 26.5 |
| CoMSIA-EHDA | 0.686 | 8 | 0.162 | 0.019 | 0.996 | 512.390 | - | 29.7 | 22.9 | 27.9 | 19.5 |
| CoMSIA-HD | 0.625 | 5 | 0.164 | 0.051 | 0.963 | 104.326 | - | - | 47.4 | 52.6 | - |
| CoMSIA-HA | 0.666 | 19 | 0.282 | 0.001 | 1.000 | 14,7123.304 | - | - | 44.3 | - | 55.7 |
| CoMSIA-HDA | 0.621 | 5 | 0.165 | 0.049 | 0.966 | 114.981 | - | - | 32.4 | 38.9 | 28.8 |
| CoMSIA-DA | 0.245 | 2 | 0.217 | 0.143 | 0.669 | 23.220 | - | - | - | 57.0 | 43.0 |
| CoMSIA-ALL | 0.7 | 9 | 0.164 | 0.014 | 0.998 | 755.591 | 8.1 | 27.4 | 18.1 | 27.0 | 19.5 |
a N is the optimal number of components, q2 is the square of the LOO cross-validation (CV) coefficient, SEP is the standard error of prediction, rncv2 is the square of the non-CV coefficient, SEE is the standard error of estimation of non-CV analysis, F is the F-test value. S, E, H, D and A are the steric, electrostatic, hydrophobic, hydrogen-bond donor and hydrogen-bond acceptor fields contribution, the best selected CoMFA and CoMSIA models are highlighted in bold character.