Input
|
Model
|
Ave.
|
AR
|
AR-LBD
|
ER
|
ER-LBD
|
AhR
|
Aromatase
|
PPAR- γ
|
ARE
|
ATAD5
|
HSE
|
MMP
|
p53
|
---|
SMILES Matrix
|
CNN
|
0.813
|
0.789
|
0.793
|
0.776
|
0.765
|
0.905
|
0.786
|
0.791
|
0.754
|
0.803
|
0.835
|
0.928
|
0.832
|
ECFP
|
DNN
|
0.768
|
0.850
|
0.690
|
0.840
|
0.760
|
0.660
|
0.720
|
0.700
|
0.730
|
0.860
|
0.810
|
0.820
|
0.780
|
ECFP+DeepTox
|
DNN
|
0.837
|
0.778
|
0.825
|
0.791
|
0.811
|
0.923
|
0.804
|
0.856
|
0.829
|
0.775
|
0.863
|
0.930
|
0.860
|
ECFP+DeepTox
|
SVM
|
0.832
|
0.882
|
0.748
|
0.799
|
0.798
|
0.919
|
0.819
|
0.856
|
0.818
|
0.781
|
0.848
|
0.946
|
0.854
|
ECFP+DeepTox
|
RF
|
0.820
|
0.776
|
0.812
|
0.770
|
0.746
|
0.917
|
0.806
|
0.827
|
0.810
|
0.786
|
0.826
|
0.945
|
0.835
|
ECFP+DeepTox
|
ElNet
|
0.803
|
0.788
|
0.692
|
0.765
|
0.805
|
0.897
|
0.763
|
0.805
|
0.778
|
0.768
|
0.844
|
0.924
|
0.818
|
- Our CNN takes SMILES feature matrices as input, while DeepTox uses ECFP and its original features