Table S4.
Contribution value of each descriptor to principal components for active I and active II DPP4 inhibitors
| Descriptor | Active I
|
Active II
|
||||||||
|---|---|---|---|---|---|---|---|---|---|---|
| PC1 | PC2 | PC3 | PC4 | PC5 | PC1 | PC2 | PC3 | PC4 | PC5 | |
| MW | 17.639 | 2.080 | 8.743 | 0.000 | 0.259 | 2.787 | 20.257 | 0.035 | 18.959 | 3.269 |
| RBN | 10.046 | 8.042 | 0.000 | 2.121 | 12.118 | 4.100 | 4.257 | 12.198 | 6.411 | 5.086 |
| nCIC | 2.000 | 1.688 | 27.810 | 8.507 | 8.443 | 0.247 | 9.049 | 24.428 | 13.157 | 0.612 |
| nHDon | 8.749 | 0.790 | 2.352 | 0.989 | 28.725 | 3.664 | 9.219 | 0.005 | 5.945 | 62.621 |
| nHAcc | 11.573 | 7.711 | 0.003 | 0.945 | 28.226 | 15.464 | 2.310 | 5.355 | 3.723 | 0.000 |
| ALogP | 0.316 | 1.898 | 19.748 | 26.044 | 12.864 | 5.070 | 10.926 | 0.225 | 12.185 | 15.284 |
| TPSA | 12.370 | 2.369 | 3.408 | 18.385 | 0.356 | 2.336 | 22.921 | 0.201 | 9.384 | 1.108 |
| Qm | 5.091 | 5.278 | 15.070 | 4.540 | 0.065 | 4.910 | 7.636 | 9.651 | 20.154 | 1.291 |
| Energy | 2.045 | 19.829 | 0.563 | 11.688 | 4.003 | 16.193 | 1.202 | 8.359 | 0.518 | 4.212 |
| Dipole moment | 6.731 | 13.051 | 4.200 | 4.271 | 1.203 | 9.800 | 0.044 | 9.868 | 2.981 | 5.291 |
| HOMO | 4.648 | 14.434 | 6.761 | 14.085 | 2.189 | 11.906 | 0.220 | 17.690 | 0.477 | 0.737 |
| LUMO | 10.690 | 17.698 | 0.010 | 2.190 | 0.243 | 15.875 | 0.863 | 11.962 | 1.929 | 0.296 |
| HOMO–LUMO | 8.103 | 5.131 | 11.332 | 6.234 | 1.308 | 7.647 | 11.096 | 0.023 | 4.179 | 0.193 |
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.