Table S2.
Contribution value of each descriptor to principal component for active and inactive DPP4 inhibitors
| Descriptor | Active
|
Inactive
|
||||
|---|---|---|---|---|---|---|
| PC1 | PC2 | PC3 | PC1 | PC2 | PC3 | |
| MW | 19.851 | 1.257 | 8.880 | 15.820 | 5.236 | 2.627 |
| RBN | 11.202 | 6.106 | 0.035 | 9.681 | 0.011 | 11.868 |
| nCIC | 2.421 | 1.914 | 30.046 | 5.246 | 15.672 | 0.308 |
| nHDon | 9.214 | 1.751 | 2.302 | 2.544 | 13.523 | 4.380 |
| nHAcc | 11.191 | 9.159 | 0.009 | 17.499 | 0.947 | 0.655 |
| ALogP | 0.101 | 2.341 | 17.513 | 0.589 | 24.441 | 2.160 |
| TPSA(Tot) | 13.235 | 2.371 | 3.139 | 14.558 | 6.069 | 0.466 |
| Qm | 5.461 | 5.526 | 16.146 | 7.933 | 8.633 | 1.091 |
| Energy | 1.612 | 19.254 | 0.569 | 9.382 | 2.579 | 2.876 |
| Dipole | 3.594 | 12.540 | 3.757 | 4.220 | 0.306 | 21.012 |
| HOMO | 3.585 | 13.378 | 7.945 | 0.974 | 4.565 | 25.521 |
| LUMO | 9.419 | 17.664 | 0.291 | 6.851 | 4.380 | 23.563 |
| HOMO–LUMO | 9.114 | 6.738 | 9.369 | 4.701 | 13.639 | 3.472 |
Note: The bold values show the highest loadings scores at the current PC, compared to other PCs.
Abbreviations: ALogP, Ghose–Crippen octanol–water partition coefficient; HOMO, highest occupied molecular orbital; HOMO–LUMO, energy gap between the HOMO and LUMO states; LUMO, lowest unoccupied molecular orbital; MW, molecular weight; nCIC, number of rings; nHAcc, number of hydrogen bond acceptors; nHDon, number of hydrogen bond donors; PC, principal component; Qm, mean absolute charge; RBN, rotatable bond number; TPSA, topological polar surface area.