Table 3. The numbers of compounds, their experimental (Aexp), calculated (Acalc) activity values, and differences (Δ= Aexp - Acalc) of them in test set
|
№ |
Аexp |
MLR |
RF |
SVM |
GP |
||||
|
Аcalc |
ΔA |
Аcalc |
ΔA |
Аcalc |
ΔA |
Аcalc |
ΔA |
||
|
6 |
-2.179 |
-2.128 |
-0.051 |
-2.112 |
-0.067 |
-2.127 |
-0.052 |
-2.157 |
-0.022 |
|
12 |
-2.104 |
-2.161 |
0.057 |
-2.152 |
0.048 |
-2.122 |
0.018 |
-2.071 |
-0.033 |
|
18 |
-2.079 |
-1.911 |
-0.168 |
-2.189 |
0.110 |
-2.199 |
0.120 |
-2.119 |
0.040 |
|
24 |
-1.798 |
-1.494 |
-0.304 |
-1.558 |
-0.240 |
-1.598 |
-0.200 |
-1.595 |
-0.203 |
|
28 |
-1.560 |
-1.761 |
0.201 |
-1.647 |
0.087 |
-1.657 |
0.097 |
-1.632 |
-0.129 |
Note. A=-log(IC50, mM);