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Fig. 5 | Journal of Cheminformatics

Fig. 5

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

Fig. 5

Scatter plots of ChemAxon and ACD/Labs predictions versus the DataWarrior acidic and basic pKa values. Dotted lines show the predictions for ChemAxon and ACD/Labs that are within± 2 pKa units of the DataWarrior values. a DataWarrior acidic pKa values vs ACD/Labs acidic pKa prediction. b DataWarrior basic pKa values vs ACD/Labs basic pKa prediction. c DataWarrior acidic pKa values vs ChemAxon acidic pKa prediction. d DataWarrior basic pKa values vs ChemAxon acidic pKa prediction. Values between parenthesis are the 95% confidence intervals based on a 5000-bootstrapping procedure

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