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%) | |