Table 5: PLS statistical parameters and 3D-QSAR models.
| ID |
PLS Factors |
SD |
R-squared |
F |
P |
Stability |
RMSE |
Q-squared |
Pearson-R |
| AAPR.51 |
1 |
0.2602 |
0.8245 |
14.1 |
0.03302 |
-0.3794 |
0.6842 |
-0.0307 |
0.6322 |
| AAPR.38 |
1 |
0.2602 |
0.8245 |
14.1 |
0.03302 |
-0.3794 |
0.6842 |
-0.0307 |
0.6322 |
| AAAP.116 |
1 |
0.2252 |
0.8686 |
19.8 |
0.02108 |
-0.2082 |
0.6933 |
-0.0583 |
0.5413 |
| AAAP.142 |
1 |
0.2252 |
0.8686 |
19.8 |
0.02108 |
-0.2082 |
0.6933 |
-0.0583 |
0.5413 |
| AAPR.6 |
1 |
0.1374 |
0.9511 |
58.3 |
0.004661 |
-1.3301 |
0.788 |
-0.367 |
-0.0364 |
| AAPR.16 |
1 |
0.1374 |
0.9511 |
58.3 |
0.004661 |
-1.3301 |
0.788 |
-0.367 |
-0.0364 |
| AAAP.67 |
1 |
0.1497 |
0.9419 |
48.6 |
0.006051 |
-1.4557 |
0.8007 |
-0.4116 |
-0.1417 |
| AAAP.77 |
1 |
0.1497 |
0.9419 |
48.6 |
0.006051 |
-1.4557 |
0.8007 |
-0.4116 |
-0.1417 |
| AAAP.79 |
1 |
0.1186 |
0.9635 |
79.3 |
0.002989 |
-1.2491 |
0.7529 |
-0.2481 |
0.4172 |
| AAAP.69 |
1 |
0.1186 |
0.9635 |
79.3 |
0.002989 |
-1.2491 |
0.7529 |
-0.2481 |
0.4172 |
| AADP.107 |
1 |
0.1627 |
0.9313 |
40.7 |
0.0078 |
-0.2299 |
0.8464 |
-0.5772 |
0.1245 |
| ADPR.56 |
1 |
0.2025 |
0.8937 |
25.2 |
0.01521 |
-0.3227 |
0.8367 |
-0.5415 |
0.2858 |
| AADP.98 |
1 |
0.1888 |
0.9076 |
29.5 |
0.01227 |
-0.188 |
0.7304 |
-0.1746 |
0.5767 |
| AADP.96 |
1 |
0.257 |
0.8288 |
14.5 |
0.03178 |
-0.5437 |
0.5817 |
0.2551 |
0.6967 |
| AAAP.146 |
1 |
0.1588 |
0.9346 |
42.9 |
0.007243 |
-0.5025 |
0.7252 |
-0.1579 |
0.5628 |
| AAAP.120 |
1 |
0.1588 |
0.9346 |
42.9 |
0.007243 |
-0.5025 |
0.7252 |
-0.1579 |
0.5628 |
| AADP.129 |
1 |
0.1641 |
0.9301 |
39.9 |
0.008006 |
0.8099 |
0.7937 |
-0.3871 |
0.4093 |
| AADP.59 |
1 |
0.2485 |
0.8399 |
15.7 |
0.02863 |
-0.6287 |
0.6869 |
-0.0387 |
0.5404 |
| ADPR.32 |
1 |
0.2487 |
0.8396 |
15.7 |
0.0287 |
-0.5436 |
0.7129 |
-0.1189 |
0.4502 |
| ADPR.46 |
1 |
0.1893 |
0.9071 |
29.3 |
0.01237 |
-0.1546 |
0.725 |
-0.1572 |
0.65 |
| ADPR.76 |
1 |
0.0632 |
0.9897 |
287.1 |
0.000448 |
0.4058 |
0.6192 |
0.1558 |
0.8282 |
| ADPR.44 |
1 |
0.2026 |
0.8936 |
25.2 |
0.01523 |
-0.2396 |
0.7572 |
-0.2625 |
0.2791 |
| AADP.108 |
1 |
0.1186 |
0.9635 |
79.2 |
0.002991 |
-0.6686 |
0.7547 |
-0.254 |
0.2485 |
| ADPR.71 |
1 |
0.1695 |
0.9255 |
37.3 |
0.008824 |
0.8089 |
0.7692 |
-0.3026 |
0.5387 |
| AADP.41 |
1 |
0.3284 |
0.7203 |
7.7 |
0.069 |
0.33 |
0.8206 |
-0.4824 |
0.6353 |
| AADP.133 |
1 |
0.1642 |
0.9301 |
39.9 |
0.008014 |
0.8164 |
0.8018 |
-0.4153 |
0.3439 |
| AADP.57 |
1 |
0.2495 |
0.8386 |
15.6 |
0.02899 |
-0.9388 |
0.6869 |
-0.0387 |
0.5562 |
| ADPR.5 |
1 |
0.1735 |
0.9219 |
35.4 |
0.009484 |
-0.4671 |
0.7597 |
-0.2707 |
0.3427 |
| ADPR.4 |
1 |
0.2209 |
0.8735 |
20.7 |
0.01987 |
-0.3611 |
0.7457 |
-0.2243 |
0.3231 |
| AAAP.81 |
1 |
0.1374 |
0.9511 |
58.3 |
0.004665 |
-0.0653 |
0.6862 |
-0.0367 |
0.729 |
| AAAP.71 |
1 |
0.1374 |
0.9511 |
58.3 |
0.004665 |
-0.0653 |
0.6862 |
-0.0367 |
0.729 |
| AAPR.20 |
1 |
0.1739 |
0.9216 |
35.2 |
0.009554 |
-0.1645 |
0.7131 |
-0.1195 |
0.5763 |
| ADPR.24 |
1 |
0.1264 |
0.9586 |
69.4 |
0.003626 |
-1.7048 |
0.717 |
-0.1317 |
0.5283 |
| ADPR.20 |
1 |
0.341 |
0.6986 |
7 |
0.07786 |
0.3837 |
0.8475 |
-0.5812 |
0.6044 |
| AADP.51 |
1 |
0.093 |
0.9776 |
130.7 |
0.001437 |
-1.6832 |
0.7072 |
-0.101 |
0.6132 |
| AAPR.7 |
1 |
0.3438 |
0.6935 |
6.8 |
0.08001 |
0.0111 |
0.634 |
0.115 |
0.7229 |
| AAPR.17 |
1 |
0.3438 |
0.6935 |
6.8 |
0.08001 |
0.0111 |
0.634 |
0.115 |
0.7229 |
| AAPR.33 |
1 |
0.375 |
0.6353 |
5.2 |
0.1063 |
-0.0898 |
0.6637 |
0.0301 |
0.599 |
| AAPR.30 |
1 |
0.375 |
0.6353 |
5.2 |
0.1063 |
-0.0898 |
0.6637 |
0.0301 |
0.599 |
| AAPR.12 |
1 |
0.1439 |
0.9463 |
52.9 |
0.005366 |
0.6401 |
0.7928 |
-0.3837 |
-0.2362 |