Research Article
Molecular Modeling Studies of Substituted 2,4,5-Trisubstituted Triazolinones Aryl and Nonaryl Derivatives as Angiotensin II AT1 Receptor Antagonists
Table 3
Comparative observed and predicted activities (LOO) of triazolinone aryl and nonaryl by best 3D-QSAR models.
| Com |
pIC50 | G-QSAR model 1 | G-QSAR model 2 | G-QSAR model 3 | SA-kNN model 4 | Pred. | Res. | Pred. | Res. | Pred. | Res. | Pred. | Res. |
| 1 | 1.342 | 1.192 | 0.15 | 1.148 | 0.194 | 1.125 | 0.217 | 1.225 | 0.117 | 2 | 0.612 | 0.958 | −0.346 | 0.586 | 0.026 | 0.631 | −0.019 | 0.517 | 0.095 | 3 | 0.38 | 0.418 | −0.038 | 0.341 | 0.039 | 0.313 | 0.067 | 0.354 | 0.026 | 4 | −0.07 | −0.018 | −0.052 | −0.031 | −0.039 | −0.025 | −0.045 | −0.048 | −0.022 | 5 | 0.819 | 0.851 | −0.032 | 0.795 | 0.024 | 0.834 | −0.015 | 0.763 | 0.056 | 6 | 1.255 | 1.285 | −0.03 | 1.057 | 0.198 | 1.107 | 0.148 | 1.074 | 0.181 | 7 | 2.079 | 2.176 | −0.097 | 1.928 | 0.151 | 1.862 | 0.217 | 1.897 | 0.182 | 8 | 1.633 | 1.582 | 0.051 | 1.475 | 0.158 | 1.487 | 0.146 | 1.482 | 0.151 | 9 | 1.176 | 1.245 | −0.069 | 1.057 | 0.119 | 1.182 | −0.006 | 1.116 | 0.06 | 10 | 1.204 | 1.235 | −0.031 | 1.152 | 0.052 | 1.194 | 0.01 | 1.263 | −0.059 | 11 | 1.838 | 1.907 | −0.069 | 1.789 | 0.049 | 1.812 | 0.026 | 1.749 | 0.089 | 12 | 1.903 | 1.986 | −0.083 | 1.745 | 0.158 | 1.782 | 0.121 | 1.856 | 0.047 | 13 | 0.698 | 0.729 | −0.031 | 0.595 | 0.103 | 0.682 | 0.016 | 0.707 | −0.009 | 14 | 1.431 | 1.45 | −0.019 | 1.362 | 0.069 | 1.382 | 0.049 | 1.332 | 0.099 | 15 | 1.322 | 1.371 | −0.049 | 1.263 | 0.059 | 1.206 | 0.116 | 1.194 | 0.128 | 16 | 1.518 | 1.582 | −0.064 | 1.404 | 0.114 | 1.318 | 0.2 | 1.354 | 0.164 | 17 | 0.146 | 0.174 | −0.028 | 0.119 | 0.027 | 0.034 | 0.112 | 0.163 | −0.017 | 18 | 0.556 | 0.465 | 0.091 | 0.383 | 0.173 | 0.364 | 0.192 | 0.533 | 0.023 | 19 | 1.041 | 0.987 | 0.054 | 0.964 | 0.077 | 1.026 | 0.015 | 1.132 | −0.091 | 20 | 0.886 | 0.914 | −0.028 | 0.803 | 0.083 | 0.795 | 0.091 | 0.839 | 0.047 | 21 | 0.301 | 0.288 | 0.013 | 0. 219 | 0.082 | 0.291 | 0.01 | 0.232 | 0.069 | 22 | 0.079 | 0.112 | −0.033 | 0.087 | −0.008 | 0.016 | 0.063 | 0.017 | 0.062 | 23 | 0.748 | 0.719 | 0.029 | 0.663 | 0.085 | 0.618 | 0.13 | 0.706 | 0.042 | 24 | 2.060 | 2.137 | −0.077 | 1.896 | 0.164 | 1.923 | 0.137 | 1.904 | 0.156 | 25 | 2.000 | 1.899 | 0.101 | 1.938 | 0.062 | 2.043 | −0.043 | 1.813 | 0.187 | 26 | 0.505 | 0.489 | 0.016 | 0.446 | 0.059 | 0.382 | 0.123 | 0.516 | −0.011 | 27 | 0.763 | 0.786 | −0.023 | 0.722 | 0.041 | 0.615 | 0.148 | 0.679 | 0.084 | 28 | −0.13 | −0.069 | −0.061 | −0.075 | −0.055 | −0.098 | −0.032 | −0.112 | −0.018 | 29 | 1.23 | 1.336 | −0.106 | 1.29 | −0.06 | 1.295 | −0.065 | 1.166 | 0.064 | 30 | 1.146 | 1.186 | −0.04 | 1.023 | 0.123 | 1.165 | −0.019 | 1.121 | 0.025 | 31 | 0.755 | 0.693 | 0.062 | 0.614 | 0.141 | 0.579 | 0.176 | 0.726 | 0.029 | 32 | 0.977 | 0.931 | 0.046 | 0.865 | 0.112 | 1.083 | −0.106 | 0.926 | 0.051 | 33 | −0.031 | −0.016 | −0.015 | −0.059 | 0.028 | −0.021 | −0.01 | −0.071 | 0.04 | 34 | 1.897 | 1.853 | 0.044 | 1.824 | 0.073 | 1.813 | 0.084 | 1.917 | −0.02 | 35 | 1.778 | 1.793 | −0.015 | 1.681 | 0.097 | 1.691 | 0.087 | 1.644 | 0.134 | 36 | 1.845 | 1.863 | −0.018 | 1.807 | 0.038 | 1.715 | 0.13 | 1.767 | 0.078 | 37 | 1.000 | 0.944 | 0.056 | 1.042 | −0.042 | 0.959 | 0.041 | 0.911 | 0.089 | 38 | 0.913 | 0.879 | 0.034 | 0.873 | 0.04 | 0.817 | 0.096 | 0.882 | 0.031 | 39 | 0.462 | 0.387 | 0.075 | 0.398 | 0.064 | 0.487 | −0.025 | 0.408 | 0.054 | 40 | 0.886 | 0.765 | 0.121 | 0.976 | −0.09 | 0.798 | 0.088 | 0.834 | 0.052 | 41 | 0.505 | 0.486 | 0.019 | 0.349 | 0.156 | 0.518 | −0.013 | 0.471 | 0.034 | 42 | 0.255 | 0.218 | 0.037 | 0.181 | 0.074 | 0.272 | −0.017 | 0.164 | 0.091 | 43 | 1.23 | 1.183 | 0.047 | 1.072 | 0.158 | 1.363 | −0.133 | 1.15 | 0.08 | 44 | 0.662 | 0.653 | 0.009 | 0.617 | 0.045 | 0.591 | 0.071 | 0.585 | 0.077 | 45 | 0.462 | 0.421 | 0.041 | 0.269 | 0.193 | 0.327 | 0.135 | 0.363 | 0.099 | 46 | 1.401 | 1.372 | 0.029 | 1.279 | 0.122 | 1.312 | 0.089 | 1.366 | 0.035 | 47 | 1.079 | 1.024 | 0.055 | 0.947 | 0.132 | 0.994 | 0.085 | 0.961 | 0.118 | 48 | 0.69 | 0.641 | 0.049 | 0.624 | 0.066 | 0.608 | 0.082 | 0.586 | 0.104 | 49 | 1.041 | 1.169 | −0.128 | 0.931 | 0.11 | 0.949 | 0.092 | 0.879 | 0.162 | 50 | 2.041 | 1.954 | 0.087 | 1.883 | 0.158 | 1.963 | 0.078 | 1.913 | 0.128 | 51 | 1.361 | 1.317 | 0.044 | 1.376 | −0.015 | 1.227 | 0.134 | 1.183 | 0.178 | 52 | 1.079 | 1.134 | −0.055 | 1.121 | −0.042 | 0.964 | 0.115 | 0.868 | 0.211 | 53 | 2.69 | 2.631 | 0.059 | 2.465 | 0.225 | 2.539 | 0.151 | 2.576 | 0.114 | 54 | 1.832 | 1.798 | 0.034 | 1.763 | 0.069 | 1.782 | 0.05 | 1.693 | 0.139 | 55 | 1.505 | 1.463 | 0.042 | 1.361 | 0.144 | 1.476 | 0.029 | 1.361 | 0.144 |
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