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Table 4 Mean performance of similarity methods across MUV data sets.

From: Large scale study of multiple-molecule queries

Method

AUC

F1

BEDROC

MIN-RANK

0.731133 ± 0.030578

0.149965 ± 0.023025

0.345171 ± 0.042642

MAX-RANK

0.509469 ± 0.020590

0.017739 ± 0.004382

0.061569 ± 0.010419

SUM-RANK

0.598784 ± 0.030562

0.021604 ± 0.005490

0.104799 ± 0.022261

MAX-SIM

0.714848 ± 0.028352

0.156955 ± 0.025644

0.312150 ± 0.041033

MIN-SIM

0.533202 ± 0.025204

0.020921 ± 0.004781

0.070374 ± 0.008572

SUM-SIM

0.617073 ± 0.034809

0.052993 ± 0.021674

0.153437 ± 0.040308

NUMDEN-SIM

0.644467 ± 0.032684

0.061232 ± 0.022654

0.177026 ± 0.040264

BAYES

0.642907 ± 0.031377

0.041962 ± 0.011625

0.176723 ± 0.039162

BKD

0.784118 ± 0.025509

0.145667 ± 0.027758

0.354250 ± 0.044227

ETD

0.785944 ± 0.025833

0.141997 ± 0.026715

0.356733 ± 0.043394

TPD

0.775774 ± 0.025289

0.152530 ± 0.023448

0.352975 ± 0.041960

SUM-EH

0.679485 ± 0.030601

0.100943 ± 0.025459

0.230528 ± 0.046206

SUM-ET

0.733893 ± 0.027988

0.155680 ± 0.026528

0.324622 ± 0.042935

SUM-TP

0.729849 ± 0.028113

0.157239 ± 0.026507

0.323068 ± 0.042618

  1. The mean performance of similarity methods across the 17 MUV data sets with their corresponding backgrounds. 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.