Table 4.
Values of the selected descriptors and the observed/predicted log IC50 values.
| N | EHOMO | E | Er | T | SB | CT | Log IC50 | MLR | ANN | CV (LOO) |
|---|---|---|---|---|---|---|---|---|---|---|
| 1 | 5.496 | −46195.5 | 66,323.4 | −1.509 | 0.463 | 1170.7 | 1.958 | 1.730 | 1.993 | 1.901 |
| 2 | 5.447 | −47264.9 | 68,848 | −1.354 | 0.485 | 1179.5 | 1.496 | 1.763 | 1.547 | 1.638 |
| 3 | 5.848 | −40538.9 | 52,297.9 | −5.165 | 0.098 | 1107.9 | 2.367 | 2.393 | 2.343 | 2.363 |
| 4 | 5.531 | −44182.8 | 63,712.2 | −0.391 | 0.397 | 1134.3 | 1.701 | 1.777 | 1.575 | 1.815 |
| 6 | 5.459 | −47265 | 69,290.9 | −1.482 | 0.484 | 1179.5 | 1.915 | 1.744 | 1.849 | 1.730 |
| 7 | 5.41 | −48334.4 | 71,918.9 | −1.405 | 0.505 | 1189.3 | 1.405 | 1.754 | 1.408 | 1.434 |
| 8 | 5.764 | −41608.5 | 55,210.6 | −4.728 | 0.12 | 1115.3 | 2.368 | 2.358 | 2.381 | 2.328 |
| 10 | 5.709 | −43113.3 | 58,873.4 | −1.405 | 0.505 | 1189.3 | 1.422 | 1.268 | 1.421 | 1.452 |
| 11 | 5.385 | −51945.2 | 86,354.4 | 1.319 | 0.73 | 1176.1 | 2.418 | 1.842 | 2.308 | 1.915 |
| 12 | 5.347 | −53014.6 | 88,771.4 | 1.425 | 0.753 | 1188.6 | 1.611 | 1.877 | 1.704 | 1.824 |
| 13 | 5.426 | −49932.6 | 83,218.3 | 2.558 | 0.664 | 1143.3 | 1.902 | 1.940 | 1.961 | 1.947 |
| 14 | 5.574 | −47793.5 | 74,926.6 | −1.955 | 0.53 | 1119.3 | 1.927 | 1.985 | 1.942 | 2.093 |
| 16 | 5.465 | −46288.2 | 74,260.7 | 9.347 | 0.874 | 1098.8 | 1.623 | 1.708 | 1.591 | 1.632 |
| 17 | 5.391 | −55513.4 | 103,363.9 | −4.042 | 0.744 | 1153.3 | 1.817 | 1.399 | 1.743 | 1.554 |
| 18 | 5.394 | −52431.4 | 97,285.7 | −4.294 | 0.685 | 1107.7 | 1.167 | 1.003 | 1.148 | 1.088 |
| 19 | 5.483 | −50292.4 | 88,485.6 | −7.332 | 0.519 | 1079.5 | 1.201 | 1.291 | 1.260 | 1.246 |
| 21 | 5.351 | −56489.4 | 105,348.6 | −2.732 | 0.826 | 1157.2 | 1.346 | 1.448 | 1.253 | 1.517 |
| 22 | 5.475 | −53407.4 | 97,851.6 | −2.68 | 0.753 | 1111.5 | 1.473 | 1.563 | 1.516 | 1.606 |
| 23 | 5.547 | −51268.4 | 88,785.8 | −6.024 | 0.603 | 1083.3 | 1.595 | 1.727 | 1.723 | 1.780 |
| 24 | 5.675 | −52305 | 94,806.5 | −6.472 | 0.736 | 1103 | 1.001 | 1.386 | 0.984 | 0.970 |
| 25 | 5.363 | −55420 | 102,004.1 | −2.701 | 0.801 | 1142.4 | 1.683 | 1.460 | 1.661 | 1.506 |
| 26 | 5.28 | −56582.9 | 108,704.5 | −4.016 | 0.768 | 1169.1 | 0.719 | 0.989 | 0.737 | 0.847 |
| 28 | 5.461 | −51361.9 | 92,126.6 | −7.315 | 0.544 | 1093.1 | 1.194 | 1.246 | 1.194 | 1.199 |
| 29 | 5.574 | −52398.5 | 97,419.4 | −7.874 | 0.675 | 1111.5 | 0.96 | 0.921 | 1.027 | 1.146 |
| 30 | 5.425 | −57558.9 | 107,184.7 | −2.663 | 0.849 | 1173 | 1.717 | 1.786 | 1.669 | 1.630 |
| 31 | 5.438 | −54476.9 | 101,111 | −2.977 | 0.787 | 1127.1 | 1.605 | 1.419 | 1.593 | 1.525 |
| 32 | 5.538 | −52337.9 | 92,059.3 | −6.003 | 0.626 | 1096.9 | 2.215 | 1.751 | 2.098 | 1.777 |
| 34 | 5.371 | −56489.5 | 105,092 | −2.767 | 0.822 | 1157.2 | 1.252 | 1.528 | 1.429 | 1.600 |