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Table 4 Median AUCs on the “1conf” dataset

From: A rotation-translation invariant molecular descriptor of partial charges and its use in ligand-based virtual screening

Target (L/D) ACPC Pharao MACCS Shape-it
ace (49/1753) 0.47 0.55 0.75 0.48
ache (106/3711) 0.80 0.56 0.67 0.63
ada (37/844) 0.81 0.65 0.81 0.62
alr2 (23/939) 0.61 0.61 0.70 0.63
ampc (21/767) 0.88 0.87 0.90 0.81
ar (74/2709) 0.73 0.66 0.72 0.79
cdk2 (58/1866) 0.90 0.62 0.55 0.60
comt (10/425) 0.82 0.85 0.90 0.40
cox1 (25/885) 0.29 0.42 0.55 0.46
cox2 (411/12281) 0.94 0.92 0.85 0.90
dhfr (405/7418) 1.00 0.87 0.95 0.62
egfr (458/14449) 0.92 0.94 0.83 0.54
er+ (67/2387) 0.95 0.76 0.95 0.77
er- (39/1330) 0.59 0.70 0.91 0.67
fgfr1 (120/4305) 0.93 0.84 0.81 0.53
fxa (146/4969) 0.94 0.79 0.85 0.72
gart (31/845) 1.00 0.86 0.98 0.68
gpb (50/2072) 0.99 0.95 0.89 0.62
gr (78/2803) 0.75 0.77 0.83 0.69
hivpr (57/1797) 0.70 0.72 0.60 0.80
hivrt (41/1433) 0.86 0.51 0.47 0.65
hmga (35/1362) 0.90 0.74 0.95 0.81
hsp90 (25/918) 0.62 0.85 0.77 0.76
inha (79/3131) 0.60 0.59 0.70 0.51
mr (14/561) 0.77 0.71 0.87 0.87
na (49/1826) 0.94 0.68 0.91 0.59
p38 (366/8722) 0.55 0.90 0.72 0.66
parp (35/1296) 1.00 0.92 0.90 0.60
pde5 (76/1955) 0.66 0.71 0.64 0.60
pdgfrb (169/5560) 0.50 0.72 0.59 0.57
pnp (30/962) 0.99 0.93 0.87 0.59
ppar γ (82/2635) 0.91 0.88 0.92 0.83
pr (27/989) 0.81 0.76 0.73 0.57
rxr α (20/724) 0.85 1.00 0.99 0.62
sahh (32/1250) 0.99 0.74 0.96 0.78
src (159/5904) 0.91 0.80 0.74 0.53
thrombin (67/2308) 0.86 0.79 0.77 0.69
tk (22/860) 0.99 0.90 0.91 0.70
trypsin (46/1565) 0.88 0.90 0.78 0.73
vegfr2 (77/2701) 0.81 0.66 0.53 0.50
Average 0.81 0.77 0.79 0.65
Median 0.86 0.77 0.82 0.63
|Best method| 20 7 13 3
  1. For each of the 40 targets, each ligand in the ligands list was used in turn as the query. On each line, the maximum value is underlined and in bold font. L = number of ligands; D = number of decoys.