Optimal assignment methods for ligand-based virtual screening

Table 6 awAUC values.

target	DOCK	FieldScreen	MACCS	OAK	OAK_FLEX	2SHA	OAAP
ace	0.67 ± 0.03	0.64	0.86 ± 0.02	0.84 ± 0.03	0.81 ± 0.03	0.86 ± 0.03	0.72 ± 0.04
ache	0.57 ± 0.02	0.62	0.37 ± 0.03	0.44 ± 0.03	0.46 ± 0.04	0.50 ± 0.04	0.50 ± 0.03
cdk2	0.53 ± 0.03	0.44	0.55 ± 0.02	0.55 ± 0.02	0.46 ± 0.02	0.48 ± 0.03	0.53 ± 0.03
cox2	0.68 ± 0.02	0.82	0.56 ± 0.02	0.77 ± 0.02	0.77 ± 0.01	0.79 ± 0.01	0.87 ± 0.01
egfr	0.55 ± 0.02	0.82	0.60 ± 0.02	0.72 ± 0.02	0.70 ± 0.02	0.72 ± 0.02	0.49 ± 0.02
fxa	0.72 ± 0.03	0.74	0.45 ± 0.03	0.46 ± 0.03	0.50 ± 0.03	0.56 ± 0.03	0.57 ± 0.03
hivrt	0.73 ± 0.02	0.63	0.54 ± 0.04	0.53 ± 0.03	0.47 ± 0.03	0.53 ± 0.04	0.65 ± 0.03
inha	0.26 ± 0.02	0.72	0.64 ± 0.03	0.53 ± 0.04	0.52 ± 0.04	0.64 ± 0.03	0.59 ± 0.04
p38	0.36 ± 0.02	0.27	0.38 ± 0.02	0.47 ± 0.03	0.49 ± 0.03	0.76 ± 0.01	0.43 ± 0.03
pde5	0.48 ± 0.04	0.62	0.28 ± 0.03	0.37 ± 0.04	0.32 ± 0.03	0.38 ± 0.03	0.35 ± 0.03
pdgfrb	0.40 ± 0.02	0.40	0.54 ± 0.03	0.58 ± 0.03	0.52 ± 0.03	0.49 ± 0.03	0.58 ± 0.03
src	0.52 ± 0.02	0.39	0.50 ± 0.02	0.66 ± 0.02	0.72 ± 0.02	0.74 ± 0.01	0.30 ± 0.02
vegfr2	0.42 ± 0.03	0.53	0.42 ± 0.03	0.31 ± 0.03	0.33 ± 0.02	0.54 ± 0.03	0.41 ± 0.03
avg. rank	4.27	3.42	4.50	4.04	4.62	3.08	3.92

awAUC values of DOCK, FieldScreen, MACCS keys, and the optimal assignment methods.

ISSN: 1758-2946