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