Table 6.
Computed model descriptors and activity predictions by the 2D-QSAR models.
| CompID | ATSC6c | MATS3i | SpMax5_Bhe | minsOH | VE3_D | Response(Y) | MLR-Train (5D) | ANN-Train (5-3-1) |
|---|---|---|---|---|---|---|---|---|
| Training set | ||||||||
| 5 | −0.0375 | −0.0729 | 3.1193 | 0.0000 | −19.7602 | 4.1039 | 4.2150 | 4.1626 |
| 6 | 0.1276 | −0.1003 | 3.2823 | 8.9507 | −8.3948 | 4.4382 | 4.4688 | 4.4815 |
| 7 | 0.1126 | −0.1202 | 3.3476 | 0.0000 | −8.2125 | 4.0268 | 4.1800 | 4.1615 |
| 9 | −0.0195 | −0.0890 | 3.1306 | 9.3365 | −9.2794 | 4.7870 | 4.7424 | 4.7388 |
| 10 | 0.1387 | −0.0847 | 3.1767 | 10.2174 | −8.1017 | 4.7165 | 4.6416 | 4.6236 |
| 11 | −0.0992 | −0.0844 | 3.1816 | 9.6898 | −11.1457 | 4.8841 | 4.6821 | 4.7051 |
| 12 | 0.2074 | −0.1049 | 3.1318 | 9.3573 | −10.1519 | 4.5481 | 4.5526 | 4.5588 |
| 13 | −0.0963 | −0.1045 | 3.1378 | 9.3735 | −14.7701 | 4.5669 | 4.5972 | 4.6398 |
| 14 | 0.1685 | −0.1388 | 3.4118 | 10.1547 | −5.7038 | 4.3995 | 4.3742 | 4.3902 |
| 16 | −0.1046 | −0.1982 | 3.1706 | 9.6740 | −13.3883 | 4.5173 | 4.5594 | 4.5728 |
| 17 | −0.0880 | −0.1740 | 3.1914 | 9.7184 | −15.0979 | 4.5602 | 4.4819 | 4.4957 |
| 18 | −0.1676 | −0.2553 | 3.2754 | 9.3597 | −5.7734 | 4.7165 | 4.6786 | 4.6438 |
| 20 | −0.2444 | −0.2641 | 3.2772 | 9.3967 | −6.9513 | 4.6613 | 4.6848 | 4.6607 |
| 21 | −0.2473 | −0.2407 | 3.2813 | 9.7129 | −7.8260 | 4.6386 | 4.6742 | 4.6579 |
| 22 | −0.4464 | −0.2245 | 3.2835 | 10.0662 | −16.1842 | 4.5426 | 4.5491 | 4.5668 |
| 1 | 0.2182 | −0.0894 | 3.1147 | 9.8641 | −9.5154 | 4.5409 | 4.6085 | 4.5991 |
| 23 | −0.1308 | −0.1320 | 3.3020 | 9.7280 | −9.3598 | 4.5167 | 4.5848 | 4.5956 |
| 24 | 0.1818 | −0.0606 | 3.3044 | 0.0000 | −6.0181 | 4.3372 | 4.2941 | 4.3096 |
| 25 | 0.2493 | −0.0600 | 3.1834 | 0.0000 | −5.8583 | 4.4466 | 4.4052 | 4.4783 |
| 26 | 0.3789 | −0.0534 | 3.2819 | 8.9452 | −8.2546 | 4.4595 | 4.3338 | 4.3740 |
| 28 | 0.3899 | −0.0423 | 3.1937 | 10.2073 | −5.1919 | 4.4698 | 4.5726 | 4.5466 |
| 29 | 0.2152 | −0.0420 | 3.2066 | 9.8852 | −6.5408 | 4.5406 | 4.6214 | 4.6072 |
| 32 | −0.0085 | −0.1288 | 3.2748 | 0.0000 | −13.8889 | 4.1516 | 4.1609 | 4.1145 |
| 33 | 0.0245 | −0.1209 | 3.0892 | 9.5121 | −10.5836 | 4.7192 | 4.7076 | 4.7026 |
| 35 | 0.0416 | −0.1209 | 3.0999 | 9.3117 | −7.5760 | 4.6876 | 4.7763 | 4.7369 |
| 36 | 0.0253 | −0.1129 | 3.1812 | 9.8653 | −10.8527 | 4.7380 | 4.5969 | 4.6061 |
| 40 | −0.1299 | −0.3529 | 3.2500 | 9.3028 | −9.5338 | 4.4812 | 4.5039 | 4.4873 |
| 41 | 0.2345 | −0.3887 | 3.2308 | 9.8765 | −6.4561 | 4.4515 | 4.3783 | 4.4087 |
| 42 | −0.0532 | −0.3780 | 3.3172 | 0.0000 | −6.8101 | 4.3166 | 4.2233 | 4.2380 |
| 43 | −0.0593 | −0.3637 | 3.2420 | 0.0000 | −6.0887 | 4.3548 | 4.3528 | 4.3916 |
| 44 | −0.0509 | −0.2910 | 3.2334 | 0.0000 | −5.8163 | 4.4938 | 4.4093 | 4.4637 |
| 45 | −0.0173 | −0.2675 | 3.4411 | 0.0000 | −4.9885 | 4.1204 | 4.1692 | 4.1627 |
| 46 | −0.0032 | −0.3884 | 3.2356 | 9.3450 | −5.2325 | 4.4109 | 4.5581 | 4.5088 |
| 2 | −0.0370 | −0.0890 | 3.1222 | 9.5400 | −19.7602 | 4.3608 | 4.4273 | 4.4454 |
| 3 | −0.0755 | −0.0701 | 3.1767 | 0.0000 | −22.6759 | 4.1360 | 4.0753 | 4.0245 |
| Test set | ||||||||
| 8 | −0.0331 | 0.0074 | 3.4042 | 0.0000 | −7.1124 | 4.3555 | 4.3170 | 4.2924 |
| 15 | −0.1179 | −0.1798 | 3.1493 | 9.1528 | −12.0965 | 4.4885 | 4.6353 | 4.6541 |
| 19 | −0.0094 | −0.2410 | 3.2785 | 10.2490 | −10.0158 | 4.5391 | 4.4604 | 4.4550 |
| 27 | 0.2318 | −0.0409 | 3.1836 | 9.3299 | −6.6436 | 4.5577 | 4.6231 | 4.6151 |
| 30 | 0.1521 | −0.0420 | 3.1972 | 9.6832 | −5.9395 | 4.5522 | 4.6900 | 4.6686 |
| 31 | 0.1428 | −0.0987 | 3.1981 | 9.7056 | −8.2064 | 4.6925 | 4.5884 | 4.5832 |
| 34 | 0.1890 | −0.1345 | 3.2559 | 8.9286 | −7.2527 | 4.4983 | 4.4775 | 4.4855 |
| 37 | −0.0381 | −0.1129 | 3.1677 | 9.6650 | −12.0965 | 4.5832 | 4.6105 | 4.6322 |
| 38 | −0.0316 | −0.1254 | 3.2398 | 0.0000 | −10.6340 | 4.3739 | 4.3280 | 4.3379 |
| 39 | −0.0351 | −0.1352 | 3.1083 | 9.3488 | −12.6016 | 4.5969 | 4.6454 | 4.6661 |
| 47 | 0.1550 | −0.3682 | 3.2420 | 10.2298 | −8.3332 | 4.2594 | 4.3764 | 4.4001 |
| 48 | −0.0830 | −0.3679 | 3.2461 | 9.6983 | −6.9305 | 4.4533 | 4.5630 | 4.5202 |
| 4 | −0.0671 | −0.0614 | 3.1215 | 0.0000 | −19.7602 | 4.1913 | 4.2386 | 4.1875 |