4D Flexible Atom-Pairs: An efficient probabilistic conformational space comparison for ligand-based virtual screening

Table 3 Average REF and AUC performance

method	REF_1%	REF_5%	REF_10%	AUC	avg. rank
BABEL	44.4 ± 28.4	41.1 ± 25.4	49.6 ± 26.6	0.74	3.25
DAYLIGHT	43.9 ± 28.7	41.8 ± 25.8	52.2 ± 26.7	0.74	2.75
MACCS	30.5 ± 25.7	29.7 ± 22.8	39.6 ± 23.3	0.69	7.0
BCI	46.7 ± 31.7	41.3 ± 28.5	49.1 ± 29.7	0.74	2.75
MOLPRINT2D	34.5 ± 28.3	33.8 ± 26.9	40.9 ± 30.2	0.70	6.0
PARAFIT_S	19.1 ± 20.3	24.4 ± 20.1	33.0 ± 22.4	0.67	12.5
ROCS_SC	36.8 ± 29.7	35.2 ± 27.1	44.0 ± 28.7	0.72	5.0
ROCS_S	27.3 ± 25.7	27.8 ± 22.4	35.2 ± 24.1	0.65	10.25
EON_SCE	24.2 ± 26.5	24.8 ± 24.1	33.3 ± 24.1	0.68	10.375
EON_SE	22.9 ± 25.4	24.7 ± 21.5	32.2 ± 22.8	0.68	11.625
SHAEP_SE	29.0 ± 25.5	27.2 ± 22.1	35.3 ± 23.7	0.67	9.75
SHAEP_S	28.1 ± 26.6	27.2 ± 22.1	35.5 ± 23.8	0.67	8.875
USR	12.7 ± 15.6	16.2 ± 13.9	24.3 ± 17.6	0.61	15.0
ESHAPE3D_HYD	24.0 ± 27.6	23.1 ± 20.8	27.8 ± 23.4	0.54	13.75
ESHAPE3D	14.1 ± 16.8	13.0 ± 9.8	18.6 ± 12.7	0.42	15.75
4D FAP_OA	46.0 ± 33.1	45.4 ± 30.1	53.5 ± 31.0	0.78	1.25

Averaged relative enrichment factors and AUC values of different 2D and 3D approaches as well as the 4D FAP_OA method. Bold values indicate the best result with respect to the corresponding metric. The right column lists the average rank of each method with respect to the other approaches in the table. The horizontal lines separates the 2D-, 3D-, and 4D-based approaches.

ISSN: 1758-2946