. Author manuscript; available in PMC: 2014 May 30.

Published in final edited form as: J Comput Chem. 2013 Feb 22;34(14):1226–1240. doi: 10.1002/jcc.23245

Table 5.

Enrichment statistics using DOCK scoring functions with standard Euclidian similarities to rank order actives and decoys for neuraminidase (NA), trypsin, and EGFR from the DUD database.

		1% of database				10% of database				100% of database

	Max AUC		100.00				1,000.00				10,000.00
	Ran AUC		0.50				50.00				5000.00
	Function	No.^b	AUC	N_act^c	N_dec^d	No.	AUC	N_act	N_dec	No.	AUC	N_act	N_dec

NA^a	SGE	19	6.53	13	6	191	489.84	33	158	1911 (1923)	8112.30	49	1862
	SGE:FPS		4.14	8	11		310.37	23	168		7381.24	49	1862
	FPS		4.79	12	7		482.76	31	160		7502.12	49	1862
	FPS+MGE		4.46	16	3		530.57	36	155		8423.00	49	1862

Trypsin	SGE	17	5.40	5	12	166	155.88	12	154	1664 (1713)	5957.98	49	1615
	SGE:FPS		6.99	8	9		284.54	18	148		7562.30	49	1615
	FPS		0.00	0	17		86.71	17	149		8952.86	49	1615
	FPS+MGE		5.76	4	13		323.66	42	124		9342.87	49	1616

EGFR	SGE	165	6.49	113	52	1647	307.71	180	1467	16465 (16471)	5773.28	475	15990
	SGE:FPS		3.93	43	122		202.81	147	1500		5800.56	475	15990
	FPS		3.72	32	133		137.90	99	1548		4947.67	475	15990
	FPS+MGE		6.55	101	64		308.52	190	1457		6222.10	475	15990

NA = neuraminidase, EGFR = epidermal growth factor receptor.

No. = number of ranked ligands at 1%, 10%, or 100% of the databases which finished docking. Note that at 100% of the database not all ligands may finish docking (see Brozell et al.^[16] for discussion). Values in parenthesis represent the initial total set of actives+decoys.

N_act = number of actives.

N_dec = number of decoys. Note that for trypsin one more decoy pose finished docking using FPS+MGE (N=1616) than with the other functions (N = 1615). NA (# decoys = 1874; # actives = 49), trypsin (# decoys = 1664; # actives = 49), EGFR (# decoys = 15996; # actives = 475).