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Table 4 Model performance measures for ChEMBL1614027 based on DTC-split model 1 and all-split model 5

From: Nonadditivity in public and inhouse data: implications for drug design

  RF SVM PLS
Train R2 (RMSE) Test R2 (RMSE) Test MCC Train R2 (RMSE) Test R2 (RMSE) Test MCC Train R2 (RMSE) Test R2 (RMSE)
A* NA# A* NA# A* NA# A* NA# A* NA#
DTC-split 0.93 (0.15) 0.60 (0.36) − 0.48 (1.26) 0.62 0.28 0.84 (0.23) 0.60 (0.36) − 0.46 (1.25) 0.69 0.31 0.76 (0.28) 0.54 (0.39) − 0.60 (1.31)
All-split 0.78 (0.33) 0.34 (0.57) − 0.35 (1.20) 0.40 0.22 0.49 (0.50) 0.32 (0.57) − 0.43 (1.23) 0.47 0.32 0.45 (0.52) 0.25 (0.60) − 0.39 (1.22)
  1. Bold values are best performance measures across DTC-split and All-split and across different ML approaches
  2. Train R2 is based on 5-fold cross validation results
  3. *Additive test data
  4. #Nonadditive test data.