Table 1.
Values of molecular descriptors selected for model building for the investigated 2-aminothiazol-4(5H)-one derivatives
| Compound | Sample | Descriptors | |||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| Mor05u | MATS1s | R3v + | R2s | GGI2 | RDF030u | SpMin8_Bh(m) | SpPosA_B(m) | VE2_B(p) | VE1_D/Dt | ||
| 1a | Train | − 1.968 | − 0.084 | 0.062 | 5.636 | 0.667 | 3.243 | 0.000 | 1.512 | 0.264 | 2.704 |
| 1b | Train | − 2.439 | − 0.092 | 0.052 | 5.474 | 1.111 | 6.356 | 0.000 | 1.482 | 0.246 | 2.807 |
| 1c | Train | − 2.81 | − 0.067 | 0.047 | 5.266 | 1.111 | 8.778 | 0.403 | 1.463 | 0.23 | 2.961 |
| 1d | Train | − 3.487 | − 0.051 | 0.045 | 5.281 | 1.111 | 10.062 | 0.466 | 1.446 | 0.214 | 3.16 |
| 1e | Train | − 3.295 | − 0.078 | 0.033 | 4.844 | 1.333 | 9.841 | 0.434 | 1.456 | 0.219 | 3.125 |
| 1f | Test | − 3.051 | − 0.108 | 0.043 | 4.903 | 1.778 | 8.762 | 0.223 | 1.464 | 0.23 | 2.866 |
| 1g | Test | − 2.587 | − 0.083 | 0.052 | 5.992 | 1.333 | 5.301 | 0.488 | 1.455 | 0.215 | 3.044 |
| 1h | Validation | − 2.478 | − 0.09 | 0.052 | 6.129 | 1.778 | 7.611 | 0.482 | 1.765 | 0.204 | 3.38 |
| 1i | Train | − 3.736 | − 0.014 | 0.026 | 4.498 | 1.778 | 17.303 | 0.721 | 1.413 | 0.202 | 3.088 |
| 1j | Train | − 3.425 | − 0.033 | 0.037 | 4.65 | 1.556 | 13.332 | 0.427 | 1.464 | 0.226 | 2.858 |
| 2b | Validation | − 2.108 | − 0.064 | 0.053 | 5.296 | 1.111 | 4.283 | 0.000 | 1.495 | 0.285 | 2.697 |
| 2c | Train | − 2.32 | − 0.04 | 0.051 | 5.447 | 1.111 | 6.827 | 0.000 | 1.475 | 0.262 | 2.822 |
| 2d | Train | − 2.924 | − 0.025 | 0.047 | 5.454 | 1.111 | 8.279 | 0.000 | 1.453 | 0.241 | 2.866 |
| 2e | Train | − 2.958 | − 0.054 | 0.036 | 5.057 | 1.333 | 7.982 | 0.000 | 1.464 | 0.248 | 2.926 |
| 2f | Test | − 2.54 | − 0.084 | 0.044 | 4.801 | 1.778 | 6.275 | 0.000 | 1.481 | 0.266 | 2.841 |
| 2g | Test | − 2.422 | − 0.058 | 0.055 | 5.919 | 1.333 | 3.828 | 0.381 | 1.462 | 0.242 | 2.951 |
| 2h | Train | − 2.297 | − 0.064 | 0.055 | 6.059 | 1.778 | 5.841 | 0.381 | 1.813 | 0.229 | 3.336 |
| 2i | Train | − 3.153 | 0.01 | 0.028 | 4.955 | 1.778 | 16.037 | 0.624 | 1.413 | 0.226 | 2.925 |
| 2j | Train | − 3.261 | − 0.005 | 0.039 | 4.978 | 1.556 | 12.073 | 0.000 | 1.476 | 0.26 | 2.738 |
| 3b | Train | − 3.072 | − 0.075 | 0.037 | 5.469 | 1.111 | 7.167 | 0.000 | 1.47 | 0.25 | 2.848 |
| 3c | Train | − 3.483 | − 0.059 | 0.043 | 4.797 | 1.111 | 11.555 | 0.370 | 1.448 | 0.234 | 3.001 |
| 3d | Train | − 3.34 | − 0.049 | 0.037 | 4.829 | 1.111 | 11.908 | 0.583 | 1.435 | 0.218 | 3.175 |
| 3e | Validation | − 4.134 | − 0.074 | 0.029 | 4.51 | 1.333 | 12.56 | 0.468 | 1.443 | 0.223 | 3.148 |
| 3f | Validation | − 3.776 | − 0.096 | 0.037 | 4.56 | 1.778 | 11.551 | 0.215 | 1.451 | 0.234 | 2.921 |
| 3g | Train | − 3.716 | − 0.068 | 0.041 | 5.499 | 1.333 | 8.078 | 0.630 | 1.445 | 0.217 | 2.987 |
| 3h | Validation | − 2.785 | − 0.073 | 0.04 | 5.23 | 1.778 | 9.349 | 0.611 | 1.756 | 0.206 | 3.337 |
| 3i | Train | − 4.776 | − 0.02 | 0.023 | 4.247 | 1.778 | 20.1 | 0.785 | 1.404 | 0.204 | 3.017 |
| 3j | Test | − 4.139 | − 0.032 | 0.032 | 4.348 | 1.556 | 16.081 | 0.466 | 1.451 | 0.229 | 2.892 |
| 4b | Validation | − 3.485 | − 0.098 | 0.032 | 4.38 | 1.333 | 7.685 | 0.000 | 1.457 | 0.248 | 2.98 |
| 4c | Train | − 3.646 | − 0.083 | 0.035 | 4.516 | 1.333 | 10.047 | 0.498 | 1.438 | 0.233 | 3.106 |
| 4d | Validation | − 4.195 | − 0.073 | 0.029 | 4.581 | 1.333 | 11.435 | 0.727 | 1.426 | 0.218 | 3.294 |
| 4e | Train | − 4.442 | − 0.096 | 0.025 | 4.352 | 1.556 | 11.148 | 0.617 | 1.434 | 0.221 | 3.269 |
| 4f | Train | − 3.823 | − 0.118 | 0.029 | 4.157 | 2.000 | 10.146 | 0.248 | 1.44 | 0.232 | 3.025 |
| 4g | Train | − 3.921 | − 0.089 | 0.029 | 4.842 | 1.556 | 6.750 | 0.906 | 1.437 | 0.212 | 3.006 |
| 4h | Train | − 3.758 | − 0.095 | 0.032 | 4.965 | 2.000 | 8.877 | 0.786 | 1.731 | 0.2 | 3.338 |
| 4i | Train | − 5.29 | − 0.044 | 0.021 | 4.061 | 2.000 | 18.613 | 0.809 | 1.398 | 0.202 | 3.073 |
| 4j | Train | − 4.654 | − 0.057 | 0.025 | 4.015 | 1.778 | 14.667 | 0.694 | 1.442 | 0.224 | 3.031 |
| 5a | Train | − 4.833 | 0.036 | 0.023 | 5.268 | 1.111 | 14.08 | 0.899 | 1.415 | 0.228 | 3.542 |
| 5b | Test | − 5.499 | 0.018 | 0.027 | 4.744 | 1.556 | 17.706 | 1.051 | 1.403 | 0.216 | 3.749 |
| 5c | Train | − 5.778 | 0.022 | 0.026 | 4.497 | 1.556 | 20.236 | 1.079 | 1.394 | 0.206 | 3.885 |
| 5d | Train | − 6.719 | 0.023 | 0.018 | 4.962 | 1.556 | 20.889 | 1.079 | 1.387 | 0.197 | 3.991 |
| 5e | Train | − 6.36 | 0.005 | 0.019 | 4.373 | 1.778 | 21.212 | 1.18 | 1.393 | 0.198 | 3.988 |
| 5f | Test | − 6.08 | − 0.004 | 0.023 | 4.409 | 2.222 | 20.041 | 1.079 | 1.394 | 0.201 | 3.888 |
| 5g | Validation | − 5.89 | 0.032 | 0.024 | 4.98 | 1.778 | 16.544 | 1.181 | 1.4 | 0.174 | 4.28 |
| 5h | Train | − 5.675 | 0.03 | 0.029 | 5.084 | 2.222 | 18.804 | 1.181 | 1.622 | 0.16 | 4.294 |
| 5i | Train | − 6.559 | 0.035 | 0.019 | 4.624 | 2.222 | 28.349 | 1.232 | 1.37 | 0.181 | 4.237 |
| 5j | Train | − 6.707 | 0.034 | 0.021 | 4.637 | 2.000 | 24.203 | 1.079 | 1.398 | 0.19 | 4.05 |
| 6b | Train | − 3.424 | − 0.003 | 0.033 | 5.248 | 1.111 | 13.119 | 0.551 | 1.447 | 0.214 | 3.185 |
| 6c | Train | − 3.59 | 0.004 | 0.04 | 4.674 | 1.111 | 15.545 | 0.72 | 1.431 | 0.202 | 3.267 |
| 6d | Train | − 4.384 | 0.008 | 0.034 | 4.706 | 1.111 | 16.909 | 0.782 | 1.42 | 0.19 | 3.322 |
| 6e | Train | − 4.147 | − 0.013 | 0.029 | 4.493 | 1.333 | 16.624 | 0.772 | 1.427 | 0.195 | 3.334 |
| 6f | Train | − 3.857 | − 0.027 | 0.034 | 4.475 | 1.778 | 15.573 | 0.695 | 1.432 | 0.202 | 3.288 |
| 6g | Test | − 3.675 | 0.004 | 0.036 | 5.321 | 1.333 | 12.253 | 0.883 | 1.431 | 0.193 | 3.648 |
| 6h | Train | − 3.557 | 0.001 | 0.033 | 5.763 | 1.778 | 15.331 | 0.822 | 1.71 | 0.184 | 3.641 |
| 6i | Train | − 4.853 | 0.027 | 0.022 | 4.203 | 1.778 | 24.047 | 0.868 | 1.394 | 0.181 | 3.63 |
| 6j | Train | − 4.608 | 0.023 | 0.029 | 4.27 | 1.556 | 20.197 | 0.773 | 1.434 | 0.2 | 3.463 |