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Table 3 Average REF and AUC performance

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

method REF1% REF5% REF10% 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
PARAFITS 19.1 ± 20.3 24.4 ± 20.1 33.0 ± 22.4 0.67 12.5
ROCSSC 36.8 ± 29.7 35.2 ± 27.1 44.0 ± 28.7 0.72 5.0
ROCSS 27.3 ± 25.7 27.8 ± 22.4 35.2 ± 24.1 0.65 10.25
EONSCE 24.2 ± 26.5 24.8 ± 24.1 33.3 ± 24.1 0.68 10.375
EONSE 22.9 ± 25.4 24.7 ± 21.5 32.2 ± 22.8 0.68 11.625
SHAEPSE 29.0 ± 25.5 27.2 ± 22.1 35.3 ± 23.7 0.67 9.75
SHAEPS 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
ESHAPE3DHYD 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 FAPOA 46.0 ± 33.1 45.4 ± 30.1 53.5 ± 31.0 0.78 1.25
  1. Averaged relative enrichment factors and AUC values of different 2D and 3D approaches as well as the 4D FAPOA 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.