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Table 2 Accuracies of our method using different protein-ligand interaction profiles on huAChE set

From: An integrated approach with new strategies for QSAR models and lead optimization

  All interaction profilea Consensus feature profileb
GEMPLS GEMkNN GEMPLS GEMkNN Specificg Skeleton
No. of total features (atoms) 223 223 78 156 92
No. of selected features (atoms) 36.2 36.1 22 29.8 23.5
Average of q 2 (Training)c 0.627 0.657 0.658 0.704 0.817
Average of r 2 (Testing)d 0.402 0.123 0.467 0.063 0.723
Standard derivation of q 2e 0.015 0.018 0.004 0.009 0.006
Standard derivation of r 2f 0.125 0.095 0.085 0.050 0.056
  1. a,bUsing all and only consensus interaction profiles as descriptions, respectively
  2. c,dThe average q 2 and r 2 values of 30 times for the training set and testing set, respectively
  3. e,fThe standard deviation q 2 and r 2 values of 30 times for the training set and testing set, respectively
  4. gUsing the interaction profiles of both consensus feature profile and specific skeleton