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Table 4 Cross validation results of the four models on the five partitions of PDBbind v2013 refined set (N = 2959) in terms of root mean square error RMSE, standard deviation SD in linear correlation, Pearson correlation coefficient Rp and Spearman correlation coefficient Rs

From: Substituting random forest for multiple linear regression improves binding affinity prediction of scoring functions: Cyscore as a case study

     MLR::Cyscore     RF::Cyscore     RF::CyscoreVina     RF::CyscoreVinaElem  
# N RMSE SD Rp Rs RMSE SD Rp Rs RMSE SD Rp Rs RMSE SD Rp Rs
1 592 1.66 1.66 0.560 0.555 1.60 1.60 0.601 0.588 1.41 1.41 0.708 0.709 1.33 1.33 0.748 0.746
2 592 1.62 1.62 0.589 0.600 1.51 1.51 0.657 0.641 1.38 1.37 0.730 0.725 1.30 1.29 0.764 0.766
3 592 1.69 1.70 0.531 0.529 1.66 1.66 0.561 0.545 1.49 1.49 0.668 0.665 1.41 1.41 0.711 0.709
4 592 1.68 1.68 0.542 0.557 1.63 1.63 0.580 0.576 1.51 1.51 0.657 0.661 1.41 1.41 0.711 0.722
5 591 1.65 1.65 0.559 0.553 1.57 1.57 0.615 0.586 1.42 1.42 0.701 0.692 1.30 1.30 0.758 0.749
avg   1.66 1.66 0.556 0.559 1.59 1.59 0.603 0.587 1.44 1.44 0.693 0.690 1.35 1.35 0.738 0.738