TABLE 3

Evaluation of the utility of data-independent molecular property associations applied to enhance preclinical predictivity of human CL


Data-Independent Prediction Method

Number of Predicted Inlier/Outlier/Not Predicted

Total Number (%) of Correct Predictions

Number (%) of Predicted Inliers Correctly Predicted

Number (%) of Predicted Outliers Correctly Predicted

Overall MAE (%)

MAE for Predicted Inliers (%)

MAE for Predicted Outliers (%)
ml/min/kg
Qualitative (Class) Rat 4/0/17 3 (75.0) 3 (75.0) N.A. 8.38 (113) 2.36 (28.3) N.A.
Qualitative (Class) Dog 1/0/20 1 (100) 1 (100) N.A. 11.8 (159) 2.68 (59.1) N.A.
Qualitative (Class) Monkey 10/0/11 3 (30.0) 3 (30.0) N.A. 6.08 (81.9) 6.61 (87.8) N.A.
Quantitative (2-fold) Rat 1/20/0 11 (52.4) 1 (100.0) 10 (50.0) 8.38 (113) 1.97 (43.4) 8.70 (115)
Quantitative (2-fold) Dog 2/19/0 15 (71.4) 1 (50.0) 14 (73.7) 11.8 (159) 1.59 (55.4) 12.9 (163)
Quantitative (2-fold) Monkey
21/0/0
10 (47.6)
10 (47.6)
N.A.
6.08 (81.9)
6.08 (81.9)
N.A.
  • N.A., not applicable.