Skip to main content

Table 5 Mean difference in performance of similarity methods.

From: Large scale study of multiple-molecule queries

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

  1. 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.