Table 1. Final Set of Representative LIE Binding Affinity Models Derived from the Stochastic Approximate Inference of Model Parameters for the Data Set of 132 Putative Aromatase Inhibitors^a.

Model	n	α	β	γ	RMSE	r2	q2LOO	SDEPLOO	r2bstr	RMSEbstr
1, center	16	0.203	0.663		1.30	0.95	0.94	1.47	0.960.01	1.100.17
1, center	16	0.200	0.627	–2.59	1.27	0.95	0.93	1.56	0.930.10	1.410.72
1, full	31	0.233	0.675		2.36	0.86	0.83	2.57	0.870.03	2.230.22
1, full	31	0.226	0.576	–7.32	2.11	0.89	0.85	2.41	0.890.04	1.980.23
2, center	13	0.161	0.796		1.69	0.89	0.82	2.14	0.900.03	1.540.28
2, center	13	0.162	0.830	2.45	1.69	0.89	0.78	2.38	0.900.03	1.480.32
2, full	52	0.107	0.748		2.59	0.76	0.76	2.59	0.730.03	2.710.10
2, full	52	0.101	0.696	–2.54	2.55	0.77	0.74	2.69	0.750.02	2.650.07
3, center	15	0.134	0.893		1.47	0.93	0.91	1.69	0.930.02	1.460.16
3, center	15	0.125	0.838	–3.23	1.42	0.93	0.86	2.11	0.940.05	1.300.12
3, full	31	0.108	0.868		1.68	0.92	0.91	1.80	0.920.02	1.620.17
3, full	31	0.110	0.877	0.495	1.68	0.92	0.90	1.89	0.920.02	1.660.11

^aModel statistics are reported for three representative LIE binding affinity models trained with and without γ parameter (kJ mol^–1) for ligands belonging to the full model cluster (full) and the cluster center only (center, within 75% confidence interval). Root-Mean-Square Error (RMSE, kJ mol^–1) and coefficient of determination (r²) model statistics are reported for the model, as well as for the bootstrap cross-validated model (bstr) and Leave-One-Out (LOO) cross-validated model (as Standard Error in Prediction (SDEP, kJ mol^–1) and cross-validated r² (q²)). Bootstrap cross validation was performed using a 20-fold random sampling with a training set of 75% of the model data set.