Research Article
A Derived QSAR Model for Predicting Some Compounds as Potent Antagonist against Mycobacterium tuberculosis: A Theoretical Approach
Table 2
Calculated descriptors for training set in generating model 1.
| Molecule | Descriptor | Calculated  Activity | AATS5e | VR1_Dzs | SpMin7_Bhe | TDB9e | RDF110s |
| Training set | 10 | 2.311547 | 0.504055 | 64.51552 | 0.52720052 | 0.3506263 | 7.67865 | 11 | 2.67309 | 0 | 62.68136 | 34.2771775 | 9.04275631 | 7.71263 | 12 | 2.520833 | 0.501468 | 57.73972 | 1.29188967 | 2.96E-69 | 6.495725 | 13 | 2.070513 | 0.399144 | 57.39682 | 2.43835699 | 0.19620218 | 9.62779 | 14 | 4.712551 | 0.452852 | 66.02774 | 6.52104829 | 0.35850313 | 7.88645 | 15 | 2.834823 | 0.442816 | 68.01063 | 4.11533689 | 3.17070944 | 7.411826 | 17 | 2.250086 | 0.432569 | 69.73224 | 4.34519754 | 2.69686082 | 7.17282 | 18 | 1.96649 | 0.413777 | 63.86202 | 0.96785765 | 0.09769294 | 7.224153 | 2 | 1.739712 | 0.413777 | 62.70525 | 4.06551831 | 1.08768086 | 6.713561 | 22 | 2.017931 | 0.413777 | 57.96774 | 3.16024723 | 4.02E-05 | 6.3256 | 23 | 3.22053 | 0.467485 | 63.01904 | 6.86345924 | 5.29270652 | 7.73765 | 25 | 2.44322 | 0.451824 | 59.42026 | 18.6036361 | 1.72012023 | 6.039603 | 26 | 1.951968 | 0.504055 | 63.87078 | 2.64230219 | 0.48013813 | 6.809542 | 28 | 2.25 | 0.41119 | 52.98339 | 1.4003672 | 1.32E-178 | 7.39202 | 29 | 2.136752 | 0.41119 | 56.14089 | 1.68288294 | 1.32E-85 | 6.508441 | 3 | 2.540368 | 0.449237 | 62.49834 | 6.73439658 | 1.56941859 | 6.664744 | 30 | 2.33007 | 0.438991 | 61.12375 | 3.13665526 | 0.39982877 | 6.914677 | 32 | 2.282051 | 0.717269 | 69.05135 | 0.80040463 | 2.87E-17 | 7.486908 | 33 | 4.491667 | 0.717269 | 70.41345 | 2.29283468 | 1.64E-05 | 7.25273 | 34 | 2.69287 | 0 | 59.10399 | 37.2430978 | 3.36924597 | 7.49224 | 35 | 4.934998 | 0.755316 | 72.89643 | 8.05935217 | 1.92231371 | 7.025132 | 36 | 4.808826 | 0.745069 | 77.78529 | 8.30282769 | 0.38052686 | 7.16429 | 4 | 2.177338 | 0.504055 | 60.25478 | 2.27249229 | 0.00190267 | 9.73193 | 5 | 2.497643 | 0 | 63.1492 | 13.5710409 | 4.02422392 | 6.896778 | 6 | 2.329602 | 0.423236 | 57.11063 | 3.94385694 | 0.2244206 | 6.510442 | Test set | 1 | 1.843137 | 0.399144 | 58.85983 | 0.588352 | 7.75E-101 | 7.22456 | 16 | 2.535225 | 0 | 66.26276 | 8.996374 | 2.6504165 | 6.781862 | 19 | 2.16617 | 0.441577 | 58.02257 | 9.241266 | 0.6230199 | 7.67409 | 20 | 3.573278 | 0.464899 | 63.50165 | 5.442846 | 2.6206016 | 7.3187 | 21 | 6.729842 | 0.770977 | 78.82503 | 7.631746 | 6.2504921 | 7.273758 | 24 | 2.223039 | 0.501468 | 58.21113 | 9.046209 | 0.0037305 | 5.816571 | 27 | 2.031111 | 0.41119 | 56.34657 | 5.880833 | 0.2562624 | 7.357741 | 31 | 2.499622 | 0.422785 | 59.88793 | 2.565246 | 0.22884 | 7.50052 | 7 | 2.911765 | 0.501468 | 55.17425 | 1.262144 | 2.64E-182 | 6.972982 | 8 | 1.571429 | 0.588889 | 0 | 6.09E-17 | 4.24E-298 | 7.152527 | 9 | 2.568603 | 0 | 63.93143 | 7.576514 | 1.2281457 | 6.985668 |
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