Benchmarks for interpretation of QSAR models

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

Count of amide groups	GBM/MG2			GBM/AP			GC
Count of amide groups	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

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