Skip to main content

Table 2 QSAR models based on all descriptors (RDKit descriptors and Morgan fingerprints) datasets

From: An automated framework for QSAR model building

Target protein name

Total number of observations (N-processed)

Total number of features (F)

Feature selection by scaled variables importance (VI)1

Feature selection by unscaled variables importance (VI)2

Training set

IVS

Selected features (SF)

SF-model (test set)

Final model (SF-model (IVS))

Selected features (SF)

SF-model (test set)

Final model (SF-model (IVS))

PVE

RMSE

PVE

RMSE

PVE

RMSE

PVE

RMSE

Glutamate [NMDA] receptor

240

80

949

120

0.78

0.12

0.69

0.17

120

0.79

0.12

0.73

0.16

Sigma non-opioid intracellular receptor 1 (Sigma1R)

572

190

1079

220

0.68

0.15

0.47

0.19

29

0.62

0.16

0.40

0.20

Sigma non-opioid intracellular receptor 1 (Sigma1R)

1099

366

1117

111

0.64

0.17

0.60

0.18

116

0.59

0.17

0.61

0.17

Sigma non-opioid intracellular receptor 2 (Sigma2R)

373

124

875

201

0.71

0.11

0.57

0.14

234

0.66

0.13

0.61

0.14

Beta-1 adrenergic receptor (ADRB1)

450

149

1040

150

0.70

0.14

0.72

0.13

180

0.80

0.12

0.71

0.13

Beta-2 adrenergic receptor (ADRB2)

416

138

1032

133

0.76

0.13

0.70

0.16

76

0.75

0.13

0.69

0.16

Beta-3 adrenergic receptor (ADRB3)

921

306

1093

310

0.64

0.15

0.56

0.17

170

0.57

0.19

0.55

0.18

Alpha-1A adrenergic receptor

945

315

1108

206

0.69

0.16

0.67

0.18

170

0.73

0.16

0.66

0.18

Alpha-1b adrenergic receptor

945

315

1106

275

0.71

0.15

0.65

0.15

115

0.69

0.15

0.62

0.16

Alpha-1D adrenergic receptor

795

265

1109

270

0.69

0.16

0.65

0.17

370

0.68

0.16

0.66

0.17

Histamine H\(_1\) receptor (HRH1)

917

305

1116

76

0.79

0.15

0.72

0.17

237

0.79

0.14

0.76

0.16

Histamine H\(_2\) receptor (HRH2)

289

96

1037

9

0.30

0.11

0.32

0.13

180

0.62

0.07

0.33

0.13

Histamine H\(_3\) receptor (HRH3)

2326

775

1134

397

0.62

0.16

0.63

0.16

282

0.66

0.16

0.63

0.16

Histamine H\(_4\) receptor (HRH4)

822

273

1075

123

0.63

0.18

0.56

0.18

330

0.63

0.17

0.55

0.18

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

1111

370

1132

120

0.69

0.12

0.54

0.15

160

0.64

0.12

0.55

0.15

D(1A) dopamine receptor (DRD1)

816

271

1118

118

0.73

0.15

0.68

0.17

219

0.75

0.15

0.70

0.16

D(2) dopamine receptor (DRD2)

544

181

1092

91

0.66

0.16

0.63

0.18

150

0.71

0.16

0.62

0.19

D(3) dopamine receptor (DRD3)

245

81

1054

36

0.58

0.21

0.58

0.19

195

0.66

0.18

0.61

0.18

D(4) dopamine receptor (DRD4)

1425

475

1124

368

0.60

0.18

0.63

0.17

395

0.60

0.18

0.62

0.17

D(1B) dopamine receptor (DRD5)

256

85

957

135

0.68

0.18

0.76

0.15

142

0.75

0.17

0.77

0.15

5-Hydroxytryptamine receptor 5A

227

75

980

140

0.83

0.13

0.87

0.12

38

0.81

0.14

0.84

0.13

5-Hydroxytryptamine receptor 6

1974

658

1132

320

0.72

0.15

0.68

0.16

432

0.69

0.17

0.67

0.16

5-Hydroxytryptamine receptor 3A

324

108

1045

150

0.69

0.19

0.71

0.19

230

0.62

0.21

0.71

0.19

5-Hydroxytryptamine receptor 1B

704

234

1103

255

0.79

0.15

0.75

0.16

145

0.79

0.15

0.76

0.15

5-Hydroxytryptamine receptor 2B

862

287

1130

101

0.51

0.18

0.37

0.19

110

0.57

0.15

0.39

0.19

5-Hydroxytryptamine receptor 2C

1618

539

1135

263

0.67

0.16

0.62

0.18

244

0.64

0.18

0.62

0.17

5-Hydroxytryptamine receptor 1D

730

243

1112

120

0.82

0.15

0.76

0.18

250

0.76

0.19

0.77

0.18

5-Hydroxytryptamine receptor 1A

2433

811

1134

470

0.61

0.19

0.65

0.17

360

0.59

0.19

0.66

0.17

5-Hydroxytryptamine receptor 4

317

105

948

203

0.80

0.16

0.66

0.22

280

0.83

0.15

0.71

0.20

5-Hydroxytryptamine receptor 7

1079

359

1122

210

0.65

0.16

0.59

0.18

290

0.66

0.16

0.61

0.17

Back to article page

Journal of Cheminformatics

ISSN: 1758-2946

Contact us