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. Author manuscript; available in PMC: 2021 Jun 11.
Published in final edited form as: J Chem Inf Model. 2019 Sep 10;59(9):3635–3644. doi: 10.1021/acs.jcim.9b00164

Table 5.

Classification of the Publications into Several Groups According to the Bioassays Related to the Selected Targets

category Ntrposa Ntrnegb Ntestposc Ntestnegd Sens Spec BA
target carbonic anhydrase II (human)
cell-based/pH shift/colorimetric assay 24 94 20 78 0.79 0.96 0.88
cell-based/human/spectro-photometrical assay under 400 nm 68 50 31 67 0.81 0.69 0.75
cell-based/miscellaneous/spectro-photometrical assay 400 nm and above 14 104 20 78 0.54 0.78 0.66
cell-based/other methods 12 106 27 71 0.42 0.95 0.69
target cyclooxygenase 2 (human)
cell-based/human/radio immuno-assay 14 102 11 108 0.61 0.94 0.78
cell-based/human/enzyme immuno-assay 11 105 12 107 0.89 0.74 0.82
cell-based/other detection methods 89 27 94 25 0.88 0.63. 0.76
target cytochrome p450 3A4 (Cyp 3A4 human)
Cyp 3A4-based conversion/testosterone/HPLC 21 68 24 54 0.69 0.97 0.83
Cyp 3A4-based conversion/unknown substrate/LC–MS 51 38 34 44 0.74 0.65 0.70
Cyp 3A4 activity/luminescence 13 76 18 50 0.79 0.96 0.88
Cyp 3A4 expression 4 85 2 76 N/De N/D N/D
target vascular endothelial growth factor 2 (human)
fluorescence/kinase-activated fluorescent peptides/human umbilical cells 34 79 38 113 0.65 0.84 0.75
cell-based/ELISA 11 102 10 141 0.78 0.84 0.81
other methods 21 92 24 127 0.46 0.68 0.57
a

Ntrpos is the number of positive samples (fragments belonging to the particular category) in the training set.

b

Ntrneg is the number of negative samples (fragments not belonging to the particular category) in the training set.

c

Ntestpos is the number of positive samples in the test set.

d

Ntestneg is the number of negative samples in the test set.

e

N/D: not enough data to build a model.