Table 5. Performance of the Three Fingerprints in 10-Fold Cross-Validation Exercise for Predicting Mutagenicity Using k-Nearest Neighborhood Method.
| Similarity
Threshold, Sensitivity %, Specificity %, Coverage % |
|||||
|---|---|---|---|---|---|
| p-value | 1.0 | 0.1 | 0.05 | 0.01 | 0.005 |
| DISTRIB_FP_300a | 0.200, 80, 74, 100 | 0.878, 83, 75, 90 | 0.902, 84, 75, 85 | 0.936, 87, 75, 75 | 0.948, 88, 74, 69 |
| FRAG_FP_1024 | 0.006, 79, 73, 100 | 0.218, 80, 73, 99 | 0.252, 80, 74, 98 | 0.332, 81, 74, 95 | 0.374, 82, 74, 92 |
| CACTVS_881 | 0.054, 82, 74, 100 | 0.468, 82, 74, 100 | 0.504, 82, 74, 99 | 0.580, 82, 74, 99 | 0.612, 82, 75, 97 |
a
DISTRIB_FP_300 were computed by averaging fragment vectors obtained from skip-gram architecture.