Table 1. Statistical properties of neurotoxicity models against rats.
|
№ |
Method |
n |
m |
r2 |
s |
q2 |
scv |
Descriptors* |
Y-outliers** |
|
1 |
MLR |
47 |
4 |
0.740 |
0.28 |
0.560 |
0.37 |
α, ∑(Q+), ∑(Ca), m |
- |
|
2 |
RF |
47 |
3 |
0.823 |
0.23 |
0.628 |
0.34 |
max(Q+), ∑(Q+)/α, ∑(Ca) |
- |
|
3 |
SVM |
47 |
3 |
0.634 |
0.33 |
0.475 |
0.40 |
∑(Ca), ∑(Cad), m |
- |
|
4 |
MLR |
44 |
4 |
0.823 |
0.23 |
0.777 |
0.26 |
α, ∑(Q+), ∑(Ca), m |
1, 16, 21 |
|
5 |
RF |
44 |
3 |
0.851 |
0.19 |
0.662 |
0.28 |
max(Q+), ∑(Q+)/α, ∑(Ca) |
1, 3, 47 |
|
6 |
SVM |
43 |
3 |
0.688 |
0.26 |
0.541 |
0.32 |
∑(Ca), ∑(Cad), m |
1, 3, 46, 47 |
Note. * α – molecular polarizability, Å3; ∑(Q+) – sum of positive atom charges; ∑(Ca) – sum of free energy H-acceptor descriptors; μ - dipole moment, D; max(Q+) – max positive atom charge; ∑(Cad) – sum of free energy H-acceptor and H-donor descriptors; ** 1: n-Pentane; 3: 1-Propanol; 16: Dioxane; 21: Carbon disulfide; 46: 3-Methylpyridine; 47: 1,1,2,2-Tetrachloroethane