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Table 6 Results from the final screening phase in which all 93 ‘active’ compounds were labeled according their predicted pharmacological target

From: Spectrophores as one-dimensional descriptors calculated from three-dimensional atomic properties: applications ranging from scaffold hopping to multi-target virtual screening

Target # Cross-validated precision ± SD
Acetylcholinesterase 25 0.742 ± 0.028
Tyrosine-protein kinase SRC 10 0.532 ± 0.038
Dopamine D3 receptor 9 0.668 ± 0.024
Peroxisome proliferator-activated receptor γ 5 0.384 ± 0.022
Thrombin 5 0.425 ± 0.022
Tyrosine-protein kinase LCK 4 0.570 ± 0.035
Peroxisome proliferator-activated receptor α 4 0.331 ± 0.031
ADAM17 2 0.487 ± 0.033
β-2 adrenergic receptor 2 0.520 ± 0.033
Epidermal growth factor receptor erbB1 2 0.559 ± 0.028
Protein farnesyl transferase/geranylgeranyl transferase type I α subunit 2 0.469 ± 0.022
Histone deacetylase 8 2 0.460 ± 0.037
TGF-β receptor type I 2 0.818 ± 0.043
Cyclin-dependent kinase 2 1 0.649 ± 0.041
Cytochrome P450 3A4 1 0.742 ± 0.088
Coagulation factor VII 1 0.657 ± 0.050
Focal adhesion kinase 1 1 0.661 ± 0.033
Farnesyl diphosphate synthase 1 0.980 ± 0.016
β-glucocerebrosidase 1 0.861 ± 0.082
Histone deacetylase 2 1 0.415 ± 0.048
Human immunodeficiency virus type 1 protease 1 0.435 ± 0.029
HMG-CoA reductase 1 0.640 ± 0.059
Stem cell growth factor receptor 1 0.474 ± 0.059
MAP kinase-activated protein kinase 2 1 0.805 ± 0.053
Poly [ADP-ribose] polymerase-1 1 0.597 ± 0.014
Peroxisome proliferator-activated receptor γ 1 0.467 ± 0.035
Dihydroorotate dehydrogenase 1 0.870 ± 0.042
Renin 1 0.704 ± 0.061
Retinoid X receptor α 1 0.811 ± 0.027
Trypsin I 1 0.363 ± 0.010
Tryptase β-1 1 0.627 ± 0.059
Vascular endothelial growth factor receptor 2 1 0.512 ± 0.036
  1. The number of compounds that are assigned to each particular class is indicated (‘#’), as well as the tenfold cross-validated precision for each target as an indicator of the prediction quality for each class