Skip to main content

Table 1 Fragment summary, self-fit, and cross validation results for the developmental toxicity SAR models.

From: A Categorical Structure-Activity Relationship Analysis of the Developmental Toxicity of Antithyroid Drugs

  Model Model
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)
  1. odel 1: Balanced sensitivity and specificity. odel 2: Best Concordance.