Table 7.
Searching vs. Scoring for Covalent Docking in Rigid CDOCKER
| Reaction Type | Searching accuracya | Scoring accuracyb |
|---|---|---|
| Addition to aldehyde | 86.11% | 58.33% |
| Disulfide bond formation | 80.00% | 53.33% |
| Addition to ketone | 77.78% | 55.56% |
| Michael addition | 84.04% | 53.90% |
| Addition to nitrile | 89.36% | 66.67% |
| Nucleophilic substitution | 82.35% | 56.86% |
| Ring opening | 58.33% | 45.83% |
a
Searching accuracy is defined as number of docking experiments that we successfully identified native-like poses divided by total number of docking experiments.
b
Scoring accuracy is top-ranking accuracy.