Table 1 Fragment summary, self-fit, and cross validation results for the developmental toxicity SAR models.
| Â | Model | Model |
|---|---|---|
Fragments | Â | Â |
Total | 26401 | 26401 |
Model | 4522 | 3440 |
Active | 1815 | 1027 |
Inactive | 2707 | 2413 |
Self-fit | Â | Â |
Sensitivity | 94% (107/114) | 98% (94/96) |
Specificity | 94% (176/177) | 100% (156/156) |
Concordance | 94% (274/291) | 99% (250/252) |
Leave-one-out | Â | Â |
Sensitivity | 78% (90/115) | 75% (78/104) |
Specificity | 79% (141/179) | 85% (137/162) |
Concordance | 79% (231/294) | 81% (215/266) |
Leave-many-out | Â | Â |
Sensitivity | 78% (4.3/5.5) | 74% (3.7/5.0) |
Specificity | 79% (6.8/8.7) | 84% (6.6/7.9) |
Concordance | 78% (11.0/14.2) | 80% (10.3/12.9) |
odel 1: Balanced sensitivity and specificity. 
odel 2: Best Concordance.
odel 1: Balanced sensitivity and specificity. 
odel 2: Best Concordance.