A visual approach for analysis and inference of molecular activity spaces

Table 2 Results on validation set

Target protein name	PCooA		KMDS		SM		t-SNE
Target protein name	AUC	MCC	AUC	MCC	AUC	MCC	AUC	MCC
Sigma non-opioid intracellular receptor 1 (Sigma1R)	0.87(*)	0.63	0.80	0.60	0.79	0.55	0.79	0.47
Histamine H1 receptor (HRH1)	0.80	0.45	0.83	0.43	0.78	0.36	0.87(*)	0.54
Potassium voltage-gated channel subfamily H member 2 (HERG)	0.80	0.18	0.77	0.24	0.80	0.25	0.89(*)	0.33
D(1B) dopamine receptor (DRD5)	0.98(*)	0.77	0.86	0.32	0.80	0.42	0.90	0.41
Overall performance (average score)	0.86	0.51	0.82	0.40	0.79	0.40	0.86	0.44

PCooA Principal co-ordinates analysis, KMDS Kruskal Multidimensional Scaling, SM Sammon mapping, t-SNE t-distributed stochastic neighbor em-bedding
(*)—best model

ISSN: 1758-2946