Fig. 8
From: Open-source QSAR models for pKa prediction using multiple machine learning approaches
Scatter plots of the ChemAxon and ACD/Labs predictions for the TSCA_active data set. a Chemicals predicted to have acidic pKa within 2Â pKa units are shown in blue, and chemicals with predicted pKa values differing by more than 2Â pKa units are in black. b Chemicals with ACD/Labs and ChemAxon predicted basic pKa values falling within 2Â pKa units of each other are shown in red, and chemicals with predicted pKa values differing by more than 2Â pKa units are in black. Values between parenthesis are the 95% confidence intervals based on a 5000-bootstrapping procedure