. 2022 Jun 8;7(24):20673–20682. doi: 10.1021/acsomega.2c00908

Table 1. Performance of ML Models in Predicting Binding Free Energy of 162 Test Ligands to AChE^a.

model	RMSE (kcal mol^–1)	Pearson’s R	Spearman’sρ
LR	2.155 ± 0.160	0.427 ± 0.070	0.522 ± 0.064
RF	1.648 ± 0.126	0.694 ± 0.055	0.681 ± 0.055
XGBoost	1.702 ± 0.154	0.669 ± 0.059	0.658 ± 0.061
GraphConv	1.580 ± 0.137	0.721 ± 0.050	0.692 ± 0.054

The error bars were estimated using bootstrapping.

Table 1. Performance of ML Models in Predicting Binding Free Energy of 162 Test Ligands to AChEa.