Table 5 Efficiency of the 
quadrupole filter
quadrupole filterFrom: PubChem3D: Shape compatibility filtering using molecular shape quadrupoles
Diverse Conformer Count | |||||
|---|---|---|---|---|---|
1 | 3 | 5 | 7 | 10 | |
Total Conformer Pairs (billions) | 110 | 866 | 2,200 | 4,010 | 7,510 |
CT Feature Filter | 65.7% | 64.8% | 65.0% | 64.9% | 64.7% |
CT Volume Filter | 0.2% | 0.2% | 0.2% | 0.2% | 0.2% |
ST Volume Filter | 2.9% | 2.7% | 2.6% | 2.5% | 2.4% |
| 6.3% | 6.1% | 5.9% | 5.9% | 5.9% |
| 0.7% | 0.7% | 0.7% | 0.7% | 0.7% |
| 0.4% | 0.4% | 0.4% | 0.4% | 0.4% |
Alignment Recycling Fingerprint | 2.0% | 2.2% | 2.2% | 2.2% | 2.3% |
Alignment Recycling Overlap | 21.5% | 22.8% | 22.8% | 23.1% | 23.3% |
Filtering Time | 1.3% | 1.2% | 1.2% | 1.2% | 1.1% |
Alignment Recycling Time | 75.8% | 84.1% | 86.1% | 87.3% | 88.9% |
Superposition Optimization Time | 12.4% | 9.3% | 8.5% | 7.8% | 7.0% |
Other Overhead Time | 10.5% | 5.4% | 4.2% | 3.7% | 3.1% |
Filter
Filter
Filter