Skip to main content

Table 12 Effect of AD definition on OPERA’s concordance metrics

From: Open-source QSAR models for pKa prediction using multiple machine learning approaches

  Acidic benchmark dataset (2457) Basic benchmark dataset (1089)
All overlapping Inside AD Outside AD All overlapping Inside AD Outside AD
Number of chemicals 1847 1472 375 853 748 105
R2 0.53 0.60 0.18 0.68 0.71 0.56
RMSE 3.82 3.3 5.41 2.17 1.99 3.18