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Table 6 Calculated descriptors, experimental pIC50, predicted pIC50 and residuals of the maleimides

From: Theoretical activity prediction, structure-based design, molecular docking and pharmacokinetic studies of some maleimides against Leishmania donovani for the treatment of leishmaniasis

Comp ID ATSC6v GATS5c SpMin8_Bhs LOBMIN Exp. pIC50 Pred. pIC50 Residuals
*1  − 0.87061 0.807177 0.487764 2.99E − 302 6.2821 6.5850  − 0.3029
*2 68.11814 0.850080 0.247823 2.956504 5.6670 5.8008  − 0.1338
3 3.519155 0.802467 0.125168 3.229268 6.2168 5.9548 0.26203
4 14.31615 0.743074 0.317457 3.923050 5.8894 5.7134 0.17596
5 20.85557 0.695707 0.702430 5.417251 5.0795 5.0522 0.02731
6  − 281.902 0.789288 0.174618 2.131400 6.3692 6.3870  − 0.0178
7 335.0083 0.749431 0.246926 2.679580 6.2916 5.9821 0.30943
8  − 1.64535 1.087869 0.744944 0.000000 5.7762 5.7657 0.01060
9  − 523.742 0.935578 0.138658 1.345829 6.3037 6.4380  − 0.1343
*10  − 1824.44 1.039158 0.371490 1.032339 6.4573 6.6796  − 0.2224
11  − 472.640 1.186918 0.022460 1.637375 5.8384 5.8878  − 0.0494
12 17.12542 0.945125 0.485891 2.646233 5.3666 5.5092  − 0.1425
*13 155.7281 1.022659 0.090320 1.631637 5.5403 5.9109  − 0.3706
*14 602.2820 1.051403 0.315048 2.086024 5.2466 5.3322  − 0.0856
*15  − 1714.91 1.217162 0.612817 1.142319 5.6458 6.0140  − 0.3682
16  − 835.324 1.390670 0.180784 1.827930 5.3367 5.4195  − 0.0828
*17  − 652.101 0.995548 0.564835 2.629568 5.6744 5.6318 0.04262
18  − 101.100 0.875543 0.360434 2.967507 5.5602 5.7221  − 0.1619
19  − 61.4039 0.756412 0.294463 3.442068 5.7631 5.8777  − 0.1146
*20 199.6291 0.852694 0.115018 3.836036 5.2167 5.5924  − 0.3757
21 144.0129 0.767797 0.229505 2.425906 5.8515 6.1149  − 0.2634
22  − 267.907 0.769120 0.455067 3.071717 5.8588 5.9138  − 0.0550
23  − 180.781 0.849008 0.25338 3.07202 5.6709 5.8734  − 0.2026
24 779.8424 0.988572 0.172124 1.225518 5.7783 5.7612 0.01713
25  − 728.677 1.038058 0.352118 1.159004 6.3605 6.1823 0.17821
26  − 956.98 1.178622 0.052329 1.69209 6.2807 6.0763 0.20442
27  − 664.409 1.183124 0.53361 1.5443 5.713 5.5772 0.13585
28  − 956.98 1.178622 0.052329 1.69209 5.9797 6.0763  − 0.0966
  1. *Test set compound