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The scatter plots of the experimental binding affinities and prediction results obtained with (a) AK-score-ensemble, (b) Autodock-Vina, and (c) X-score are depicted. The predicted binding affinities in kcal/mol were converted to pKi to compare with the experimental binding affinities. The Pearson correlation coefficient and root-mean-squared-error (RMSE) value of the predictions and their uncertainties are estimated using the bootstrapping analysis.
