31/30 Steroids (all dataset)
|
Combined electrostatic and shape similarity matrix
|
6
|
Genetic NN
|
0.941
|
[59]
|
QuBiLS-MASc
|
6
|
MLR and GA
|
0.937
|
Equation 23
|
QuBiLS-MAS
|
6
|
MLR and GA
|
0.914
|
Equation 23
|
Hodking SM
|
6
|
Genetic NN
|
0.903
|
[59]
|
QuBiLS-MAS
|
5
|
MLR and GA
|
0.902
|
Equation 22
|
QuBiLS-MAS
|
4
|
MLR and GA
|
0.887
|
Equation 21
|
Fragment QS-SM
|
4
|
PLS
|
0.886
|
[60]
|
MEDV-13
|
5
|
MLR and GA
|
0.882
|
[61]
|
MiDSASA—“template”
|
2 “compounds”
|
–
|
0.88
|
[62]
|
SOMa
|
3
|
–
|
R2 0.85
|
[63]
|
Tuned-QSAR
|
6
|
MLR and PCA
|
0.842
|
[64]
|
Autocorrelation vector 30
|
–
|
–
|
0.84
|
[65]
|
CoMMA
|
3
|
PLS
|
0.828
|
[66]
|
QuBiLS-MAS
|
3
|
MLR and GA
|
0.826
|
Equation 20
|
Similarity Indices (ESP MC matrix 30)
|
1
|
PLS
|
0.820
|
[65]
|
SOMFA/esp + ALPHA
|
–
|
SOR
|
0.82
|
[67]
|
Combined electrostatic and shape similarity matrix
|
6
|
MLR and GA
|
0.819
|
[59]
|
EEVA
|
4
|
PLS
|
0.81
|
[68]
|
SOM-4D-QSAR
|
4
|
SOM neural network
|
0.80
|
[69]
|
Charges and Properties from MEPS-AM1
|
5
|
MLR
|
0.80
|
[70]
|
HE State/E-Statea,b
|
3
|
–
|
0.80
|
[71]
|
E-Statea,b
|
3
|
–
|
0.79
|
[71]
|
CoSA
|
3 “Bins”
|
PLS
|
0.78
|
[72]
|
QSAR/E-State
|
3 “atoms”
|
–
|
0.78
|
[73]
|
TQSI
|
4
|
MLR
|
0.775
|
[64]
|
EVA
|
5
|
PLS
|
0.77
|
[74]
|
CoMSA
|
1
|
PLS
|
0.76
|
[75]
|
MQSM
|
5
|
MLR and PCA
|
0.759
|
[64]
|
EVA + ALPHA
|
–
|
SOR
|
0.75
|
[67]
|
GRIND
|
–
|
PLS
|
0.75
|
[76]
|
SEAL
|
3
|
PLS
|
0.748
|
[77]
|
SOMFA/esp
|
6
|
PLS
|
0.74
|
[67]
|
CoSCoSAa
|
3
|
–
|
0.74
|
[78]
|
CoSASA
|
3 “atoms”
|
PLS
|
0.73
|
[72]
|
E-State and kappa shape index
|
4
|
MLR
|
0.72
|
[79]
|
TARIS
|
2
|
–
|
0.71
|
[80]
|
MQSM
|
3
|
MLR
|
0.705
|
[64]
|
Combined electrostatic and shape similarity matrix
|
5
|
PLS
|
0.70
|
[59]
|
SAMFA-RF
|
–
|
RF
|
0.69
|
[81]
|
SAMFA-PLS
|
4–5
|
PLS
|
0.69
|
[81]
|
4D-QSAR
|
2
|
PLS
|
0.69
|
[69]
|
CoMMA (ab initio)
|
6
|
PLS
|
0.689
|
[82]
|
QSARa
|
3
|
–
|
0.68
|
[83]
|
SOM-4D-QSAR
|
4
|
SOM Neural Network
|
0.68
|
[69]
|
Wagener’s (AMSP Method)
|
–
|
k-NN and FNN
|
0.630
|
[84]
|
SAMFA-SVM
|
–
|
SVM
|
0.60
|
[81]
|
ALPHA
|
2
|
PLS
|
0.57
|
[67]
|