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Table 7 Computed model descriptor values

From: Computational modelling studies of some 1,3-thiazine derivatives as anti-influenza inhibitors targeting H1N1 neuraminidase via 2D-QSAR, 3D-QSAR, molecular docking, and ADMET predictions

Name ATS7s SpMax5_Bhv nHBint6 TDB9m Activity MLR Train (4D) ANN Train (4-5-1)
Training set
8 328.6200 3.1143 2.0000 355.3020 0.6059 0.6071 0.6258
9 343.3860 3.1514 2.0000 409.0160 0.4629 0.5062 0.5131
10 337.3610 2.8954 2.0000 265.4610 0.2304 0.2049 0.1982
12 317.3060 2.9889 2.0000 216.9720 0.6740 0.6943 0.7293
13 421.9410 3.1621 2.0000 356.1220 0.5128 0.4547 0.4694
14 459.1530 3.0036 2.0000 311.7580 -0.0400 0.0035 -0.0010
15 442.4260 3.0034 2.0000 358.3800 -0.1727 -0.0877 -0.0737
16 296.8580 2.9538 3.0000 149.4700 0.2809 0.2918 0.2686
17 295.9440 2.9534 2.0000 142.5230 0.9645 0.8840 0.8928
19 280.5280 2.8973 3.0000 62.4053 0.5059 0.4420 0.4644
20 203.8400 2.9016 2.0000 175.6480 0.7844 0.9163 0.9181
21 303.7690 2.9523 2.0000 226.0140 0.6868 0.6000 0.6363
25 225.2410 2.9486 2.0000 237.9970 0.8119 0.7980 0.8246
27 270.9540 2.9540 3.0000 114.5590 0.4663 0.4806 0.4868
28 360.7500 2.9938 2.0000 159.4810 0.6686 0.7493 0.7844
29 344.3980 2.9933 2.0000 233.2870 0.8661 0.5725 0.6026
3 394.8890 3.1292 3.0000 213.5830 0.2278 0.3097 0.2492
4 375.9440 2.9013 3.0000 206.1430 -0.3290 -0.2851 -0.1862
23 230.4260 2.8838 3.0000 109.1630 0.5023 0.4152 0.4411
24 237.1110 2.8809 2.0000 114.7140 0.7578 0.9378 0.9351
5 304.0900 2.9121 2.0000 333.6530 0.1772 0.1495 0.1355
Test set
7 353.7690 3.0239 2.0000 481.0830 -0.1833 -0.1260 -0.1076
22 228.3700 2.9538 2.0000 313.1860 0.5697 0.5729 0.6014
26 317.0560 2.9527 2.0000 102.8700 1.0589 0.9375 0.9287
2 293.9720 3.0101 2.0000 300.9610 0.7134 0.5724 0.5947
6 400.0460 2.9753 2.0000 309.6650 0.3752 0.1107 0.0919
1 392.1160 3.0356 3.0000 190.2440 0.1772 0.1119 0.0615
11 325.4910 3.0576 2.0000 314.3700 0.9423 0.5740 0.5936
18 298.7220 2.9542 3.0000 88.4821 0.6219 0.4743 0.4797