Table 2: Molecular descriptors and anthelmintic activities of the training and test set.
|
CODE |
|
pCL100 |
|
μ (Debye) |
|
EHOMO (u.a) |
|
q- (e) |
|
|
Training set |
|
|
|
|
|
||||
|
TAB _1 |
|
2.820 |
|
5.1198 |
|
-0.2221 |
|
-0.4420 |
|
|
TAB_2 |
|
2.885 |
|
11.0025 |
|
-0.2432 |
|
-0.4430 |
|
|
TAB _3 |
|
2.885 |
|
7.6515 |
|
-0.2306 |
|
-0.4440 |
|
|
TAB _5 |
|
5.736 |
|
10.3403 |
|
-0.2544 |
|
-0.4450 |
|
|
TAB _6 |
|
5.800 |
|
5.3307 |
|
-0.2389 |
|
-0.4460 |
|
|
TAB _7 |
|
4.505 |
|
2.1778 |
|
-0.2261 |
|
-0.4430 |
|
|
TBZ_2 |
|
8.756 |
|
4.9072 |
|
-0.2268 |
|
-0.6870 |
|
|
TBZ_3 |
|
4.359 |
|
2.0472 |
|
-0.2184 |
|
-0.4440 |
|
|
TBZ_4 |
|
2.863 |
|
1.9871 |
|
-0.2193 |
|
-0.4430 |
|
|
TBZ_6 |
|
5.048 |
|
5.8675 |
|
-0.2403 |
|
-0.4440 |
|
|
TBZ_8 |
|
2.910 |
|
4.7831 |
|
-0.2239 |
|
-0.4460 |
|
|
TBZ_10 |
|
5.160 |
|
4.3435 |
|
-0.2285 |
|
-0.4460 |
|
|
Test set |
|
|
|
|
|
||||
|
TAB_ 8 |
|
7.053 |
|
7.8261 |
|
-0.2484 |
|
-0.4440 |
|
|
TBZ_5 |
|
5.063 |
|
6.4066 |
|
-0.2449 |
|
-0.4440 |
|
|
TBZ_7 |
|
5.093 |
|
6.2773 |
|
-0.2410 |
|
-0.4440 |
|
|
TBZ_9 |
|
2.951 |
|
4.6099 |
|
-0.2278 |
|
-0.4460 |
|