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Table 4 The enrichment factors, BEDROC, and AUC ROC scores evaluated for the anti-HIV dataset.

From: Application of 3D Zernike descriptors to shape-based ligand similarity searching

Method      
Descriptors Metric Order EF1% EF5% BEDROC (α = 160.9) BEDROC (α = 32.2) AUC ROC
3DZD Correlation coefficient 4 1.887 1.298 0.0241 0.0485 0.421
   6 1.996 1.334 0.0261 0.0500 0.423
   8 2.006 1.297 0.0260 0.0490 0.430
   10 1.932 1.208 0.0252 0.0461 0.435
   12 2.006 1.297 0.0260 0.0490 0.430
   14 1.796 1.146 0.0238 0.0440 0.444
  Euclidean (DE) 4 1.546 1.307 0.0199 0.0471 0.411
   6 1.634 1.292 0.0213 0.0473 0.416
   8 1.725 1.301 0.0225 0.0477 0.427
   10 1.737 1.255 0.0227 0.0464 0.435
   12 1.728 1.301 0.0226 0.0477 0.427
   14 1.723 1.263 0.0227 0.0470 0.455
  Manhattan (DM) 4 1.561 1.281 0.0199 0.0466 0.412
   6 1.643 1.267 0.0212 0.0463 0.418
   8 1.735 1.250 0.0224 0.0462 0.431
   10 1.742 1.201 0.0226 0.0448 0.442
   12 1.740 1.251 0.0224 0.0462 0.431
   14 1.720 1.222 0.0226 0.0461 0.463
USR Correlation coefficient 12 1.778 1.248 0.0229 0.0461 0.417
   16 1.706 1.357 0.0222 0.0480 0.422
  DE 12 1.955 1.301 0.0256 0.0486 0.392
   16 1.983 1.296 0.0261 0.0485 0.386
  DM 12 2.057 1.403 0.0268 0.0515 0.395
   16 2.045 1.335 0.0268 0.0497 0.386
SIMCOMP (Maximal Common Subgraph) - 2.735 1.277 0.0383 0.0528 0.477
Atom Count - - 1.972 1.581 0.0248 0.0562 0.422