Table 3 Performance of 3-D neighboring.
| Â | Diverse Conformer Count | ||||
|---|---|---|---|---|---|
| Â | 1 | 3 | 5 | 7 | 10 |
Total Conformer Pairs (billions) | 110 | 866 | 2,200 | 4,010 | 7,510 |
CT Feature Filter | 65.7% | 65.2% | 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% | 2.3% |
Alignment Recycling Fingerprint | 4.4% | 4.5% | 4.5% | 4.6% | 4.7% |
Alignment Recycling Overlap | 26.5% | 27.2% | 27.5% | 27.7% | 27.9% |
Insufficient ST (billions) | 0.2 | 1.3 | 2.9 | 5.0 | 8.5 |
Insufficient CT (billions) | 0.1 | 0.6 | 1.4 | 2.1 | 3.4 |
Neighbor Count (millions) | 1.8 | 6.1 | 10.7 | 15.5 | 22.3 |
Compound Pairs per second | 155,871 | 18,632 | 7,829 | 4,301 | 2,261 |
Conformer Pairs per second | 155,871 | 146,318 | 156,241 | 156,618 | 153,959 |
Total Search Time (days) | 8.2 | 68.5 | 163.1 | 296.9 | 564.9 |
Filtering Time | 0.9% | 0.8% | 0.8% | 0.7% | 0.7% |
Alignment Recycling Time | 82.6% | 86.0% | 86.8% | 86.8% | 86.7% |
Superposition Optimization Time | 10.4% | 10.0% | 9.9% | 10.2% | 10.7% |
Other Overhead Time | 6.1% | 3.2% | 2.5% | 2.3% | 1.9% |
Input data size (GB) | 19 | 50 | 83 | 114 | 159 |