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Fig. 9 | Journal of Cheminformatics

Fig. 9

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

Fig. 9

Scatter plots showing the acidic and basic pKa predictions by OPERA, XGB, and DNN, compared to the averaged ChemAxon and ACD/Labs predictions for the benchmark list of chemicals. a Benchmark acidic pKa predictions vs OPERA acidic pKa predictions. b Benchmark basic pKa predictions vs OPERA basic pKa predictions. c Benchmark acidic pKa predictions vs XGB acidic pKa predictions. d Benchmark basic pKa predictions vs XGB basic pKa predictions. e Benchmark acidic pKa predictions vs DNN acidic pKa predictions. f Benchmark basic pKa predictions vs DNN basic pKa predictions. Values between parenthesis are the 95% confidence intervals based on a 5000-bootstrapping procedure

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