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Table 3 Interpretation performance of selected models calculated for subsets of molecules having different number of amide groups

From: Benchmarks for interpretation of QSAR models

Count of amide groups GBM/MG2 GBM/AP GC
Mean AUC+ Top-n Mean RMSE Mean AUC+ Top-n Mean RMSE Mean AUC+ Top-n Mean RMSE
All 0.98 0.81 0.12 0.90 0.73 0.14 0.92 0.75 0.14
0 0.03 0.02 0.02
1 1 0.98 0.12 0.96 0.89 0.17 1 0.98 0.2
2 0.94 0.69 0.4 0.77 0.58 0.42 0.81 0.56 0.36
3 0.9 0.65 0.51 0.75 0.6 0.53 0.66 0.44 0.52
4 0.87 0.62 0.57 0.6 0.45 0.57 0.53 0.39 0.57
5 0.8 0.44 0.58 0.57 0.47 0.58 0.54 0.33 0.57
6 0.66 0.55 0.67 0.49 0.39 0.67 0.61 0.48 0.67