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