Skip to main content

Table 3 Calculated descriptors for training set in the model

From: Computational investigation, virtual docking simulation of 1, 2, 4-Triazole analogues and insillico design of new proposed agents against protein target (3IFZ) binding domain

Compound ID Descriptors Predicted activity
MATS7s SM1_DzZ TDB3v RDF70v
Training set
 2 0.0026 1.4821 658.7772 2.0498 4.9250
 6 − 0.3317 1.9107 633.2209 15.5345 5.0064
 7 − 0.0516 2.1607 685.7303 13.2508 5.7386
 8 − 0.1336 2.5578 696.3924 24.0959 4.7441
 10 − 0.2464 1.9107 661.5998 22.5805 6.1674
 11 − 0.0726 1.9107 633.9043 24.8431 7.4134
 12 0.1240 2.5536 695.4821 28.0128 5.7441
 13 − 0.1179 2.1607 688.6992 26.4488 5.9258
 14 − 0.1765 2.5578 699.4567 26.6119 6.3793
 16 0.0551 1.0536 621.0873 0.2906 6.1667
 17 − 0.1773 1.0536 572.3149 1.7741 6.4171
 18 0.3859 1.6964 732.5999 3.7133 5.9413
 19 0.0766 1.3036 712.3987 2.8412 7.6397
 20 − 0.1182 1.7006 746.2645 3.1697 8.0899
 21 0.0020 1.0536 591.6153 1.2108 6.3981
 22 0.1950 1.0536 616.2699 2.0915 5.8131
 23 − 0.2311 1.0536 582.2291 2.0369 6.2878
 25 0.1290 1.3036 688.9992 2.9870 5.7268
 26 0.0164 1.7006 712.3814 3.6128 7.3660
 30 0.2273 1.6964 707.5776 4.1750 6.5267
 31 0.0180 1.3036 693.4308 3.4526 5.7405
 32 − 0.0601 1.7006 717.2290 3.2901 5.6533
 35 − 0.8213 1.5536 621.1500 5.2505 7.3233
 36 − 0.1353 2.1964 773.1185 5.3930 6.0097
 37 − 0.2347 1.8036 754.5958 5.1746 6.0928
 38 − 0.2668 2.2006 789.7752 5.0883 8.0990
 39 0.0350 1.0536 622.7128 4.6434 6.8568
 40 0.2186 1.0536 686.1800 1.0517 7.3079
Test set
 1 0.1841 1.6964 703.6135 4.0508 6.0916
 3 0.0008 1.0536 584.7233 4.7949 6.3205
 4 − 0.1670 1.4821 618.5815 7.5425 5.5581
 5 − 0.2527 1.9107 651.0893 13.7845 5.6861
 9 − 0.1673 1.0536 619.5964 1.9757 6.9946
 15 − 0.0020 1.0536 625.8344 4.9127 7.5792
 24 − 0.4581 1.0536 634.4842 1.9049 7.7050
 27 − 0.0327 1.0536 669.1703 1.2825 7.8002
 28 − 0.1381 1.0536 694.5662 3.1503 8.6201
 29 − 0.0090 0.4286 550.5198 0.3573 7.6228
 33 − 0.1718 1.9107 657.0710 14.0439 5.7370
 34 − 0.3329 2.5143 731.9698 5.0947 5.7534
  1. Descriptor value generated for each compound for the purpose of reproducibility