QSAR Modeling and Molecular Docking Analysis of Some Active Compounds against Mycobacterium tuberculosis Receptor (Mtb CYP121)

Table 3

Experimental, predicted, and residual values for 1,2,4-Triazole derivatives.

S/number; (molecules)	Experimental; activity; (pBA)	Predicted; activity; (pBA)	Residual
1	4.925	4.8922	0.0328
2	5.0345	4.8716	0.1629
3	5.0064	5.0941	−0.0877
4	5.7386	5.8308	−0.0922
5	5.5994	5.5803	0.0191
6	5.4543	5.6969	−0.2426
7	4.7441	4.8047	−0.0606
8	6.1674	6.2999	−0.1325
9	6.3456	6.5053	−0.1597
10	7.4134	7.1548	0.2586
11	5.7441	6.0862	−0.3421
12	5.9258	5.6383	0.2875
13	5.6754	5.4834	0.192
14	6.3793	6.3443	0.035
15	6.1667	6.5432	−0.3765
16	5.8765	6.8765	−1.000
17	6.4171	6.1354	0.2817
18	5.9413	6.02517	−0.08387
19	7.6397	7.6055	0.0342
20	8.0899	7.8436	0.2463
21	6.3981	6.2094	0.1887
22	5.8131	6.4308	−0.6177
23	6.2878	6.30457	−0.01677
24	5.7268	5.9933	−0.2665
25	7.366	7.5444	−0.1784
26	7.0123	6.8471	0.1652
27	6.5267	5.9850	0.5417
28	5.7405	6.0962	−0.3557
29	5.6533	6.4796	−0.8263
30	6.1923	6.0426	0.1497
31	7.3233	6.5095	0.8138
32	6.0097	6.3151	−0.3054
33	6.0928	5.9501	0.1427
34	7.3279	7.3990	−0.0711
35	6.8568	6.8761	−0.0193
36	6.2234	8.6487	−2.4253
37	7.3079	7.2405	0.0674
38	7.314	7.5050	−0.191
39	8.5854	5.6969	2.8885
40	8.0615	8.1009	−0.0394
41	8.0615	7.8073	0.2542
42	6.8494	7.6746	−0.8252
43	7.9432	7.9352	0.008
44	7.4535	7.6946	−0.2411
45	7.9759	7.8569	0.119
46	7.9759	8.2103	−0.2344
47	7.9294	7.9408	−0.0114
48	6.1213	5.9165	0.2048
49	5.4406	5.2695	0.1711
50	4.9074	4.8495	0.0579