Table 2. Numbers of Filtered Compounds Identified Using a Fragment Network versus Similarity Search.
| Number of hits | Search typea | Before filtering | After filtering | % filtered | Number of overlap | Complete overlap (%) | Partial overlap, ring (%) | Partial overlap, no ring (%) | No overlap (%) | |
|---|---|---|---|---|---|---|---|---|---|---|
| DPP11 | 11 | FN | 22,903 | 198 | 0.9 | 8 | 0.0 | 29.4 | 70.6 | NA |
| SS | 85,919 | 271 | 0.3 | 4.0 | 32.0 | 64.0 | NA | |||
| PARP14 | 13 | FN | 48,320 | 70 | 0.1 | 0 | 0.0 | 18.3 | 45.1 | 36.6 |
| SS | 78,116 | 56 | 0.1 | 16.1 | 16.1 | 37.5 | 30.4 | |||
| nsp13 | 9 | FN | 36,239 | 503 | 1.4 | 1 | 0.4 | 99.6 | 0.0 | NA |
| SS | 40,102 | 530 | 1.3 | 1.6 | 97.4 | 1.0 | NA | |||
| Mpro | 19 | FN | 109,012 | 952 | 0.9 | 4 | 2.5 | 6.8 | 49.6 | 41.2 |
| SS | 169,424 | 918 | 0.5 | 71.0 | 7.1 | 12.5 | 9.4 |
a
FN, Fragment Network; SS, similarity search.