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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