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Table 3 Comparison of performance of QSAR models (with and without feature selection)

From: An automated framework for QSAR model building

Target protein name

Total number of observations (N-processed)

Total number of features (F)

PVE (IVS)

RMSE (IVS)

Training set

IVS

Full model without feature delection

Final model with feature selection

Full model without feature selection

Final model with feature selection

Full-model

SF-model (VI)1

SF-model (VI)2

Full-model

SF-model (VI)1

SF-model (VI)2

Glutamate [NMDA] receptor

240

80

949

0.30

0.69

0.73

0.25

0.17

0.16

Sigma non-opioid intracellular receptor 1 (Sigma1R)

572

190

1079

0.31

0.47

0.40

0.21

0.19

0.20

Sigma non-opioid intracellular receptor 1 (Sigma1R)

1099

366

1117

0.45

0.60

0.61

0.21

0.18

0.17

Sigma non-opioid intracellular receptor 2 (Sigma2R)

373

124

875

0.46

0.57

0.61

0.16

0.14

0.14

Beta-1 adrenergic receptor (ADRB1)

450

149

1040

0.41

0.72

0.71

0.19

0.13

0.13

Beta-2 adrenergic receptor (ADRB2)

416

138

1032

0.46

0.70

0.69

0.21

0.16

0.16

Beta-3 adrenergic receptor (ADRB3)

921

306

1093

0.37

0.56

0.55

0.21

0.17

0.18

Alpha-1A adrenergic receptor

945

315

1108

0.53

0.67

0.66

0.21

0.18

0.18

Alpha-1b adrenergic receptor

945

315

1106

0.48

0.65

0.62

0.18

0.15

0.16

Alpha-1D adrenergic receptor

795

265

1109

0.47

0.65

0.66

0.21

0.17

0.17

Histamine H\(_1\) receptor (HRH1)

917

305

1116

0.59

0.72

0.76

0.21

0.17

0.16

Histamine H\(_2\) receptor (HRH2)

289

96

1037

0.13

0.32

0.33

0.14

0.13

0.13

Histamine H\(_3\) receptor (HRH3)

2326

775

1134

0.46

0.63

0.63

0.19

0.16

0.16

Histamine H\(_4\) receptor (HRH4)

822

273

1075

0.34

0.56

0.55

0.22

0.18

0.18

Potassium voltage-gated channel subfamily H member 2 (HERG)

1111

370

1132

0.42

0.54

0.55

0.17

0.15

0.15

D(1A) dopamine receptor (DRD1)

816

271

1118

0.50

0.68

0.70

0.21

0.17

0.16

D(2) dopamine receptor (DRD2)

544

181

1092

0.51

0.63

0.62

0.21

0.18

0.19

D(3) dopamine receptor (DRD3)

245

81

1054

0.32

0.58

0.61

0.24

0.19

0.18

D(4) dopamine receptor (DRD4)

1425

475

1124

0.47

0.63

0.62

0.20

0.17

0.17

D(1B) dopamine receptor (DRD5)

256

85

957

0.56

0.76

0.77

0.20

0.15

0.15

5-Hydroxytryptamine receptor 5A

227

75

980

0.58

0.87

0.84

0.22

0.12

0.13

5-Hydroxytryptamine receptor 6

1974

658

1132

0.48

0.68

0.67

0.20

0.16

0.16

5-Hydroxytryptamine receptor 3A

324

108

1045

0.41

0.71

0.71

0.27

0.19

0.19

5-Hydroxytryptamine receptor 1B

704

234

1103

0.45

0.75

0.76

0.23

0.16

0.15

5-Hydroxytryptamine receptor 2B

862

287

1130

0.31

0.37

0.39

0.20

0.19

0.19

5-Hydroxytryptamine receptor 2C

1618

539

1135

0.48

0.62

0.62

0.21

0.18

0.17

5-Hydroxytryptamine receptor 1D

730

243

1112

0.49

0.76

0.77

0.24

0.18

0.18

5-Hydroxytryptamine receptor 1A

2433

811

1134

0.43

0.65

0.66

0.21

0.17

0.17

5-Hydroxytryptamine receptor 4

317

105

948

0.35

0.66

0.71

0.26

0.22

0.20

5-Hydroxytryptamine receptor 7

1079

359

1122

0.43

0.59

0.61

0.21

0.18

0.17