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

Table 2 Performance of the best four models obtained for each reference trajectory on the agonist/antagonist dataset from docking data obtained using the representative structures or the crystallographic structure

Reference trajectory	Model	Average			Crystallographic			Ensemble
Reference trajectory	Model	Precision	Recall	Size	Precision	Recall	Size	Precision	Recall	Size
Epinephrine	Hyd–MAD	0.61	0.90	28/36	0.62	0.95	29/36	0.53	0.95	34/36
	Hyd–QMS2	0.61	0.89	28/36	0.58	0.95	31/36	0.55	0.95	33/36
	Newhyd–MAD	0.58	0.94	31/36	0.53	1.00	36/36	0.53	1.00	36/36
	Newhyd–QMS2	0.60	0.94	30/36	0.54	1.00	35/36	0.53	1.00	36/36
HBI	Polar–NN	0.87	0.82	18/36	0.94	0.79	16/36	0.73	1.00	26/36
	Polar–MAD	0.81	0.86	20/36	1.00	0.74	14/36	0.68	1.00	28/36
	Polar–QMS2	0.89	0.75	16/36	1.00	0.74	14/36	0.76	1.00	25/36
	Newhyd–MAD	0.87	0.69	15/36	1.00	0.68	13/36	0.72	0.95	25/36
BI167107-A	Polar–NN	1.00	0.57	11/36	1.00	0.89	17/36	1.00	0.84	16/36
	Polar–MAD	1.00	0.40	8/36	1.00	0.26	5/36	1.00	0.74	14/36
	Newhyd–QMS2	0.97	0.52	10/36	–	0.00	0/36	0.94	0.89	18/36
	Newhyd–MAD	0.98	0.66	13/36	–	0.00	0/36	0.94	0.89	18/36
BI167107-I	Polar–NN	0.78	0.95	23/36				0.79	1.00	24/36
	Polar–QMS2	0.60	0.84	27/36				0.59	0.89	29/36
	Polar–MAD	0.63	0.79	24/36				0.57	0.84	28/36
	Newhyd–MAD	0.66	0.66	19/36				0.67	0.84	24/36

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. Models discarding all docking poses are indicated as –

ISSN: 1758-2946