DrugMint: a webserver for predicting and designing of drug-like molecules

Biology Direct

Table 3 Performance of various Fingerprints and selection-algorithm

Fingerprints	Selection-algorithm	Descriptors	Threshold	Sensitivity	Specificity	Accuracy	MCC	AUC
Estate	rm-useless	52	0	70.23	80.6	77.53	0.49	0.82
Estate	cfsSubsetEval	9	0.3	70.9	71.68	71.45	0.4	0.77
Extended	rm-useless	1012	0	62.44	92.51	83.62	0.59	0.86
Extended	cfsSubsetEval	25	−0.4	60.13	85.93	78.3	0.47	0.79
Fingerprinter	rm-useless	1024	0	61.99	92.36	83.37	0.58	0.86
Fingerprinter	cfsSubsetEval	40	−0.2	63.62	85.84	79.27	0.5	0.81
GraphsOnly	rm-useless	1024	0	67.78	86.28	80.8	0.54	0.85
GraphsOnly	cfsSubsetEval	43	0	69.86	73.71	72.57	0.41	0.78
Pubchem	rm-useless	704	0	63.85	92.11	83.75	0.59	0.87
Pubchem	cfsSubsetEval	27	0.4	66.59	79.76	75.86	0.45	0.8
MACCS	rm-useless	159	0	88.42	90.61	89.96	0.77	0.95
MACCS	cfsSubsetEval	10	0	89.83	81.72	84.12	0.67	0.87
Substr-count	rm-useless	192	0	93.1	87.84	89.39	0.77	0.95
Substr-count	cfsSubsetEval	16	−0.3	84.71	78.32	80.21	0.59	0.88
Sub-finger	rm-useless	192	0	76.32	78.45	77.82	0.52	0.84
Sub-finger	cfsSubsetEval	18	0	50.71	84.44	74.46	0.37	0.74
Klekota-count	rm-useless	2273	−0.2	63.92	90.42	82.58	0.57	0.85
Klekota-count	cfsSubsetEval	57	0	72.31	80.82	78.3	0.51	0.82
Klekota-finger	rm-useless	2273	0	61.84	92.89	83.7	0.59	0.86
	cfsSubsetEval	51	0	53.75	91.98	80.67	0.51	0.81

ISSN: 1745-6150