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Fig. 8 | Journal of Cheminformatics

Fig. 8

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

Fig. 8

Scatter plots of the ChemAxon and ACD/Labs predictions for the TSCA_active data set. a Chemicals predicted to have acidic pKa within 2 pKa units are shown in blue, and chemicals with predicted pKa values differing by more than 2 pKa units are in black. b Chemicals with ACD/Labs and ChemAxon predicted basic pKa values falling within 2 pKa units of each other are shown in red, and chemicals with predicted pKa values differing by more than 2 pKa units are in black. Values between parenthesis are the 95% confidence intervals based on a 5000-bootstrapping procedure

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