Table 2 Effect of using multiple conformers per compound on 3-D neighboring.
| Â | Diverse Conformer Count | ||||
|---|---|---|---|---|---|
| Â | 1 | 3 | 5 | 7 | 10 |
Average Query Conformers per compound | 1.0 | 2.7 | 4.1 | 5.4 | 7.2 |
Average Search Conformers per compound | 1.0 | 3.0 | 4.9 | 6.7 | 9.4 |
Total Compound Pairs (billions) | 110 | 110 | 110 | 110 | 110 |
Total Conformer Pairs (billions) | 110 | 866 | 2,200 | 4,010 | 7,510 |
Conformer Pairs per Compound Pair | 1.0 | 7.9 | 20.0 | 36.4 | 68.1 |
Total 3-D Compound Neighbors (millions) | 1.82 | 3.75 | 5.06 | 6.02 | 7.05 |
Total 3-D Conformer Neighbors (millions) | 1.82 | 6.06 | 10.75 | 15.50 | 22.33 |
Ratio of Conformer/Compound Neighbors | 1.0 | 1.6 | 2.1 | 2.6 | 3.2 |
Average Compound 3-D Neighbors per Compound | 432 | 889 | 1,200 | 1,428 | 1,673 |
Average Conformer 3-D Neighbors per Conformer | 432 | 541 | 621 | 677 | 734 |
Total Search Time (days) | 8.2 | 68.5 | 163.1 | 296.9 | 564.9 |