Accutar virtual screen performance on DUD-E data set

Comparison with  Smina

Auc Adjusted logAUC
Mean Median Mean Median
Accutar – DUDE Testset 0.927 0.964 0.559 0.606
Smina – DUDE Testset 0.7 0.694 0.153 0.139

Accutar dude virtual screening evaluation 17 targets

DUDE Name PdbId Actives Count Inactives Count Decoys Count AUC LogAUC Adjusted LogAUC AUPR Hit@n/2 Hit@n Hit@2n Precision@1% Precision@5% Precision@10% Precision@20% Precision@50% Recall@1% Recall@5% Recall@10% Recall@20% Recall@50%
gcr 3BQD 788 1 14733 0.798 0.488 0.344 0.448 0.640 0.438 0.277 0.942 0.442 0.281 0.172 0.084 0.185 0.435 0.553 0.678 0.824
fabp4 2NNQ 44 16 2750 0.803 0.303 0.158 0.047 0.045 0.045 0.045 0.036 0.050 0.053 0.050 0.029 0.023 0.159 0.341 0.636 0.932
kith 2B8T 49 47 2850 0.853 0.434 0.289 0.176 0.208 0.224 0.163 0.276 0.136 0.095 0.066 0.030 0.163 0.408 0.571 0.796 0.898
akt1 3CQW 499 20 15804 0.865 0.723 0.578 0.704 0.980 0.675 0.365 0.994 0.440 0.233 0.121 0.053 0.325 0.719 0.762 0.792 0.874
rock1 2ETR 105 8 6059 0.867 0.449 0.304 0.155 0.288 0.238 0.186 0.262 0.146 0.112 0.066 0.032 0.152 0.429 0.657 0.771 0.943
pparg 2GTK 1133 17 25178 0.890 0.555 0.410 0.480 0.680 0.521 0.336 0.730 0.483 0.303 0.177 0.080 0.169 0.560 0.703 0.821 0.925
csf1r 3KRJ 238 1 11546 0.911 0.665 0.520 0.575 0.874 0.546 0.307 0.880 0.265 0.149 0.086 0.039 0.433 0.655 0.735 0.853 0.954
hivpr 1XL2 1408 91 35600 0.954 0.786 0.642 0.781 0.974 0.700 0.416 0.992 0.577 0.327 0.175 0.074 0.261 0.759 0.860 0.921 0.972
adrb2 3NY8 530 82 14979 0.964 0.744 0.599 0.723 0.864 0.668 0.422 0.935 0.529 0.301 0.161 0.067 0.274 0.777 0.887 0.947 0.983
egfr 2RGP 1307 147 33254 0.965 0.750 0.606 0.748 0.858 0.690 0.440 0.931 0.597 0.344 0.178 0.074 0.247 0.792 0.913 0.947 0.978
igf1r 2OJ9 320 27 8853 0.973 0.800 0.655 0.794 0.938 0.706 0.442 0.978 0.563 0.324 0.168 0.068 0.281 0.809 0.931 0.966 0.984
fa7 1W7X 302 31 6171 0.979 0.795 0.650 0.827 0.907 0.768 0.447 0.969 0.738 0.422 0.225 0.092 0.209 0.795 0.907 0.970 0.993
parp1 3L3M 1013 12 30036 0.981 0.821 0.677 0.812 0.915 0.759 0.450 0.939 0.558 0.305 0.159 0.065 0.287 0.855 0.935 0.972 0.997
jak2 3LPB 215 1 6190 0.984 0.852 0.707 0.872 0.963 0.795 0.472 1.000 0.609 0.323 0.164 0.067 0.298 0.907 0.963 0.977 0.991
mk14 2QD9 2099 51 35634 0.987 0.867 0.722 0.907 0.982 0.831 0.477 1.000 0.877 0.527 0.273 0.111 0.180 0.789 0.948 0.984 0.995
fak1 3BZ3 90 0 5151 0.992 0.965 0.820 0.985 1.000 0.956 0.494 1.000 0.340 0.170 0.085 0.034 0.578 0.989 0.989 0.989 0.989
esr2 2FSZ 1279 123 20197 0.997 0.973 0.828 0.986 1.000 0.948 0.497 1.000 0.993 0.589 0.295 0.118 0.168 0.837 0.994 0.996 0.998