Table 9. Summary of Models Obtained Using Different Scoring Functions.

	ligand protonation	scoring function	intersection point	sensitivity	specificity	accuracy	G-mean	MCC
CS docking run	neutral	Chemscore	28	0.76	0.73	0.75	0.75	0.48
		Goldscore	25	0.36	0.66	0.46	0.49	0.02
		ASP	25	0.76	0.62	0.71	0.68	0.36
		ChemPLP	50	0.66	0.69	0.67	0.68	0.34
		XScore	6	0.63	0.78	0.68	0.70	0.38
	charged	Chemscore	30	0.68	0.79	0.71	0.73	0.44
		Goldscore	18	0.50	0.42	0.47	0.46	–0.08
		ASP	29	0.60	0.79	0.67	0.69	0.38
		ChemPLP	50	0.70	0.68	0.70	0.69	0.37
		XScore	6	0.68	0.73	0.70	0.71	0.39
GS docking run	neutral	Chemscore	22	0.73	0.58	0.68	0.65	0.31
		Goldscore	45	0.61	0.75	0.66	0.67	0.34
		ASP	25	0.72	0.56	0.67	0.64	0.28
		ChemPLP	50	0.65	0.66	0.65	0.65	0.29
		XScore	6	0.65	0.73	0.68	0.69	0.36
	charged	Chemscore	25	0.59	0.75	0.64	0.66	0.32
		Goldscore	45	0.71	0.63	0.68	0.67	0.33
		ASP	25	0.74	0.57	0.68	0.65	0.31
		ChemPLP	50	0.70	0.65	0.68	0.67	0.33
		XScore	6	0.68	0.71	0.69	0.69	0.37
combined score (ChemScore + logP)			–0.5	0.81	0.69	0.77	0.75	0.49