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Table 3 Mean performance of similarity methods.

From: Large scale study of multiple-molecule queries

Method AUC F1 BEDROC
MIN-RANK 0.981265 ± 0.004540 0.480749 ± 0.019308 0.915781 ± 0.012475
MAX-RANK 0.633951 ± 0.038076 0.030289 ± 0.009587 0.209204 ± 0.049180
SUM-RANK 0.840620 ± 0.032520 0.128860 ± 0.032596 0.490227 ± 0.066911
MAX-SIM 0.973312 ± 0.005642 0.484504 ± 0.022397 0.893180 ± 0.015592
MIN-SIM 0.717104 ± 0.034874 0.053943 ± 0.015827 0.284041 ± 0.058423
SUM-SIM 0.914782 ± 0.018230 0.341373 ± 0.032341 0.719190 ± 0.041269
NUMDEN-SIM 0.907632 ± 0.019609 0.327810 ± 0.037178 0.696596 ± 0.044681
BAYES 0.910909 ± 0.017386 0.149837 ± 0.033785 0.581197 ± 0.050633
BKD 0.980763 ± 0.004517 0.501197 ± 0.019569 0.890840 ± 0.017745
ETD 0.987087 ± 0.002653 0.508081 ± 0.020886 0.922371 ± 0.011330
TPD 0.986616 ± 0.002649 0.451587 ± 0.025795 0.906017 ± 0.014098
SUM-EH 0.935054 ± 0.010774 0.296279 ± 0.032160 0.699456 ± 0.037583
SUM-ET 0.974831 ± 0.005798 0.491106 ± 0.022314 0.897401 ± 0.015760
SUM-TP 0.974963 ± 0.005751 0.490653 ± 0.022311 0.897621 ± 0.015771
  1. The mean performance of similarity methods across the 24 data sets with the ChemDB background. A confidence interval is provided with each measurement. The best performance in each column is listed in bold face, and all performances statistically indistinguishable (with a t-test yielding a p-value > 0.05) are listed in italics.