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Table 3 Accuracy of filtering as a function of volume type and quadrupole component at ST ≥ 0.80 threshold

From: PubChem3D: Shape compatibility filtering using molecular shape quadrupoles

  TPa
(millions)
FPb
(millions)
FNc TNd
(millions)
Analytic Volume
Qx 24 9,855 3 3,290
  (0.2%) (74.8%) (0.0%) (25.0%)
Qy 24 10,726 0 2,419
  (0.2%) (81.4%) (0.0%) (18.4%)
Qz 24 11,036 1 2,108
  (0.2%) (83.8%) (0.0%) (16.0%)
Qxyz 24 9,323 4 3,822
  (0.2%) (70.8%) (0.0%) (29.0%)
Monopole Volume
Qx 24 8,368 30 4,777
  (0.2%) (63.5%) (0.0%) (36.3%)
Qy 24 9,224 2 3,921
  (0.2%) (70.0%) (0.0%) (29.8%)
Qz 24 9,551 0 3,594
  (0.2%) (72.5%) (0.0%) (27.3%)
Qxyz 24 7,818 32 5,327
  (0.2%) (59.4%) (0.0%) (40.4%)
Self-Overlap Volume
Qx 24 8,684 234 4,461
  (0.2%) (65.9%) (0.0%) (33.9%)
Qy 24 9,223 56 3,922
  (0.2%) (70.0%) (0.0%) (29.8%)
Qz 24 9,835 52 3,310
  (0.2%) (74.7%) (0.0%) (25.1%)
Qxyz 24 7,993 288 5,152
  (0.2%) (60.7%) (0.0%) (39.1%)
  1. a TP (true positive) = conformer pairs with ST≥0.8 that passed the quadrupole filter.
  2. b FP (false positive) = conformer pairs with ST<0.8 that passed the quadrupole filter.
  3. c FN (false negative) = conformer pairs with ST≥0.8 that were filtered out by the quadrupole filter.
  4. d TN (true negative) = conformer pairs with ST < 0.8 that were filtered out by quadrupole filter.