Table 5.
Mean difference in performance of similarity methods.
| Method | AUC | F1 | BEDROC |
|---|---|---|---|
| MIN-RANK | 0.005821 ± 0.002344 | 0.027332 ± 0.006678 | 0.006590 ± 0.003236 |
| MAX-RANK | 0.353136 ± 0.036644 | 0.477792 ± 0.020875 | 0.713166 ± 0.043907 |
| SUM-RANK | 0.146467 ± 0.030849 | 0.379221 ± 0.028884 | 0.432144 ± 0.059736 |
| MAX-SIM | 0.013775 ± 0.003534 | 0.023577 ± 0.005890 | 0.029191 ± 0.007341 |
| MIN-SIM | 0.269982 ± 0.033128 | 0.454138 ± 0.023192 | 0.638330 ± 0.052591 |
| SUM-SIM | 0.072305 ± 0.016279 | 0.166707 ± 0.025321 | 0.203181 ± 0.032996 |
| NUMDEN-SIM | 0.079455 ± 0.017748 | 0.180270 ± 0.031082 | 0.225774 ± 0.036813 |
| BAYES | 0.076178 ± 0.016079 | 0.358244 ± 0.032005 | 0.341173 ± 0.045043 |
| BKD | 0.006324 ± 0.002360 | 0.006884 ± 0.008400 | 0.031531 ± 0.008401 |
| ETD | --- | --- | --- |
| TPD | 0.000471 ± 0.000443 | 0.056493 ± 0.010274 | 0.016353 ± 0.004338 |
| SUM-EH | 0.052032 ± 0.009065 | 0.211802 ± 0.026177 | 0.222915 ± 0.031105 |
| SUM-ET | 0.012256 ± 0.003648 | 0.016975 ± 0.006151 | 0.024970 ± 0.007082 |
| SUM-TP | 0.012124 ± 0.003584 | 0.017428 ± 0.004657 | 0.024749 ± 0.007079 |
The mean difference in performance of similarity methods from that of the best method across the 24 data sets with the ChemDB background. A confidence interval is provided with each measurement. All performances statistically indistinguishable (with a paired t-test yielding a p-value > 0.05) are listed in italics.