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

Table 3 Performance of the four best models obtained for each reference trajectory on the active/inactive dataset from docking data obtained using the representative structures

Reference trajectory	Model	Average			Ensemble
Reference trajectory	Model	Precision	Recall	Size	Precision	Recall	Size
Epinephrine	Polar–MAD	0.40	1.00	25/27	0.37	1.00	27/27
	Hyd–QMS2	0.40	0.94	24/27	0.38	1.00	26/27
	Polar–QMS2	0.40	1.00	25/27	0.37	1.00	27/27
	Hyd–MAD	0.40	1.00	25/27
HBI	Newhyd–QMS2	1.00	0.23	2/27	1.00	0.80	8/27
	Newhyd–MAD	1.00	0.23	2/27	1.00	0.70	7/27
	Hyd–NN	0.45	1.00	22/27	0.40	1.00	25/27
	Newhyd–NN	0.40	1.00	25/27	0.38	1.00	26/27
BI167107-A	Hyd–NN	0.56	0.72	13/27	0.56	1.00	18/27
	Newhyd–NN	0.44	1.00	23/27	0.42	1.00	24/27
	Newhyd–MAD	1.00	0.08	1/27	1.00	0.30	3/27
	Newhyd–QMS2	1.00	0.05	1/27	1.00	0.20	2/27
BI167107-I	Polar–NN	0.80	0.60	8/27	0.75	0.60	8/27
	Newhyd–NN	0.58	0.70	12/27	0.62	0.80	13/27
	Hyd–NN	0.58	0.70	12/27	0.62	0.80	13/27
	Newhyd–MAD	0.79	0.55	7/27	0.78	0.70	9/27

Size refers to the fraction of molecules classified as agonists. Average refers to the mean of the values obtained for the representative structures considered individually. Ensemble refers to the value obtained by merging data from all representative structures

ISSN: 1758-2946