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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