A novel hybrid ultrafast shape descriptor method for use in virtual screening

Cannon, Edward O; Nigsch, Florian; Mitchell, John BO

doi:10.1186/1752-153X-2-3

BMC Chemistry

Table 2 Performance measures. Percentage of actives recalled in the top 1% and top 5% of the ranked validation sets, precision of predicted positives, area under the Receiver Operating Characteristic curve, F-measure and the Matthews Correlation Coefficient. All results are calculated over ten different runs and are based on the validation sets.

From: A novel hybrid ultrafast shape descriptor method for use in virtual screening

	Descriptor	P2	S1	S2	S3	S4	S5	S6	S7	S8	S9	Average
Recall 1%	Hybrid	100.00	76.36	90.29	94.73	85.86	57.60	91.74	88.96	40.92	55.00	78.15
	MACCS	96.17	50.83	51.03	43.08	82.49	63.96	90.50	80.41	41.88	0.00	60.04
	USR	34.58	70.91	51.03	43.08	46.98	13.28	32.39	25.00	8.76	6.67	33.27
	UF4	42.88	70.00	62.94	52.53	54.05	16.72	30.80	27.87	8.40	16.67	38.29
	UF5	69.06	41.45	32.17	25.59	15.78	4.07	12.34	21.05	3.22	0.00	22.47
Recall 5%	Hybrid	100.00	85.45	95.44	97.47	95.82	78.12	96.37	93.13	69.80	63.33	87.49
	MACCS	96.67	59.17	76.47	59.45	93.27	80.40	94.63	85.92	65.64	4.17	71.58
	USR	61.19	80.91	76.47	59.45	69.87	32.72	54.88	45.42	28.56	23.33	53.28
	UF4	73.39	77.27	83.82	65.82	74.01	38.76	53.98	42.19	29.04	41.67	58.00
	UF5	84.21	49.35	48.20	34.93	24.55	11.39	22.41	38.30	11.39	3.75	32.85
Precision	Hybrid	0.94	0.80	0.91	0.80	0.79	0.62	0.90	0.78	0.58	0.42	0.75
	MACCS	0.93	0.07	0.87	0.77	0.67	0.62	0.89	0.71	0.53	0.00	0.61
	USR	0.12	0.55	0.23	0.38	0.50	0.13	0.36	0.41	0.03	0.00	0.27
	UF4	0.32	0.69	0.17	0.51	0.71	0.08	0.51	0.49	0.27	0.00	0.38
	UF5	0.21	0.52	0.37	0.44	0.64	0.16	0.49	0.27	0.04	0.00	0.32
AUC	Hybrid	1.00	0.89	0.96	0.87	0.79	0.67	0.94	0.90	0.70	0.68	0.84
	MACCS	1.00	0.55	0.96	0.75	0.67	0.75	0.91	0.89	0.74	0.83	0.81
	USR	1.00	0.69	0.65	0.61	0.58	0.54	0.56	0.59	0.54	0.57	0.63
	UF4	1.00	0.77	0.64	0.72	0.60	0.55	0.57	0.63	0.53	0.55	0.66
	UF5	1.00	0.94	0.84	0.79	0.81	0.71	0.76	0.76	0.71	0.53	0.78
F-measure	Hybrid	0.91	0.54	0.82	0.72	0.71	0.45	0.83	0.70	0.27	0.22	0.62
	MACCS	0.91	0.11	0.79	0.67	0.63	0.51	0.84	0.63	0.29	0.00	0.54
	USR	0.11	0.27	0.17	0.23	0.35	0.06	0.22	0.08	0.04	0.00	0.15
	UF4	0.16	0.49	0.23	0.36	0.42	0.07	0.19	0.09	0.03	0.00	0.20
	UF5	0.10	0.31	0.20	0.23	0.36	0.07	0.22	0.07	0.03	0.00	0.16
MCC	Hybrid	0.91	0.58	0.83	0.73	0.71	0.47	0.83	0.71	0.32	0.26	0.63
	MACCS	0.91	0.13	0.79	0.68	0.63	0.52	0.84	0.64	0.32	0.00	0.55
	USR	0.12	0.32	0.18	0.25	0.37	0.08	0.24	0.13	0.08	0.00	0.18
	UF4	0.19	0.51	0.25	0.38	0.46	0.09	0.24	0.15	0.08	0.02	0.24
	UF5	0.13	0.34	0.23	0.26	0.40	0.09	0.26	0.10	0.06	0.00	0.19

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