Table 1.

Model parameters for the LIE models for the benzimidazole, isoxazole and sulfonamide classes of compounds, and respective errors and correlation metrics for the literature training sets

	Benzimidazole	Isoxazole	Sulfonamide
α	0.33	0.10	0.14
β	0.12	0.10	0.08
γ	−13.0	−31.8	−33.4
RMSE	3.8	2.9	2.9
SDEPLOO-CV	4.1	3.7	3.8
r Pearson	0.68	0.55	0.52
ρ Spearman	0.65	0.52	0.58

γ, root-mean-square error (RMSE) and standard error of prediction for leave-one our cross-validation (SDEP_LOO−CV) are given in kJ mol⁻¹