Open-source QSAR models for pKa prediction using multiple machine learning approaches

Table 13 Comparison of models developed in this work with commercial programs in predicting benchmark data pKas

	Reduced acidic benchmark dataset (1629)			Reduced basic benchmark dataset (1047)
	OPERA	XGB	DNN	OPERA	XGB	DNN
Overlapping chemicals	1059	1629	1629	731	1047	1047
R²	0.57	0.48	0.48	0.73	0.50	0.60
RMSE	2.42	2.88	2.90	1.81	2.79	2.51

ISSN: 1758-2946