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Table 4 GRIM results on the agonists-antagonist dataset from docking data obtained using the representative structures or the crystallographic structure

From: One class classification for the detection of β2 adrenergic receptor agonists using single-ligand dynamic interaction data

Ligand

Threshold

Average

Crystallographic

Ensemble

Precision

Recall

Precision

Recall

Precision

Recall

Epinephrine

0.59

0.55

0.97

0.53

1.00

0.53

1.00

0.65

0.70

0.62

0.63

1.00

0.56

1.00

0.70

0.84

0.30

0.86

1.00

0.63

0.89

1.00

0.00

0.00

0.00

HBI

0.59

0.53

1.00

0.53

1.00

0.53

1.00

0.65

0.60

0.99

0.59

1.00

0.53

1.00

0.70

0.67

0.98

0.68

1.00

0.53

1.00

1.00

1.00

0.10

0.00

1.00

0.37

BI167107 active

0.59

0.53

1.00

0.53

1.00

0.53

1.00

0.65

0.58

1.00

0.59

1.00

0.53

1.00

0.70

0.64

0.99

0.68

1.00

0.58

1.00

1.00

1.00

0.10

1.00

0.47

1.00

0.26

BI167107 inactive

0.59

0.53

1.00

  

0.53

1.00

0.65

0.61

0.94

  

0.58

1.00

0.70

0.69

0.84

  

0.70

1.00

1.00

1.00

0.02

  

1.00

0.05

  1. The standard definition of hydrophobic contacts is applied. Thresholds discarding all docking poses are indicated as –.