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Table 2 Mean RMSE (kcal/mol), MAE (kcal/mol), R2 and PI before and after calibration using the best hybrid scoring function (FP2 fingerprint with CSE = S4) for 11 receptors

From: Incorporating structural similarity into a scoring function to enhance the prediction of binding affinities

Receptor Glide AutoDock Vina
MAE RMSE R2 PI MAE RMSE R2 PI
cali orig cali orig cali orig cali orig cali orig cali orig cali orig cali orig
CFX 1.50 2.10 1.89 2.60 0.52 0.18 0.72 0.41 1.40 1.96 1.76 2.35 0.50 0.12 0.72 0.33
D2R 1.60 2.49 2.03 3.02 0.17 0.01 0.41 0.09 1.35 1.85 1.71 2.23 0.26 0.03 0.52 0.14
ERK2 0.88 1.20 1.16 1.55 0.57 0.35 0.81 0.74 0.67 1.48 0.89 1.78 0.70 0.11 0.87 0.54
ER 1.28 2.01 1.59 2.45 0.69 0.36 0.82 0.63 1.30 1.76 1.70 2.17 0.51 0.14 0.71 0.36
MOR 1.87 3.28 2.33 3.94 0.18 0.02 0.41 0.11 1.42 1.73 1.78 2.10 0.38 0.10 0.64 0.31
VEGFR2 1.71 1.80 2.08 2.33 0.39 0.25 0.64 0.51 1.02 1.43 1.32 1.80 0.67 0.42 0.83 0.66
5HT2AR 1.28 2.38 1.61 2.88 0.39 0.05 0.63 0.23 1.27 1.59 1.62 1.98 0.32 0.11 0.58 0.36
A2AR 1.32 1.88 1.74 2.32 0.46 0.08 0.68 0.29 1.30 1.89 1.70 2.33 0.44 0.03 0.67 0.14
CB1 1.23 1.76 1.59 2.15 0.39 0.04 0.64 0.20 1.12 1.99 1.41 2.38 0.49 0.15 0.71 0.39
M1R 1.36 1.83 1.72 2.27 0.49 0.14 0.72 0.33 1.18 1.62 1.48 1.99 0.58 0.31 0.77 0.54
rRNA 0.70 1.86 0.85 2.35 0.58 0.08 0.74 0.19 0.63 1.88 0.80 2.10 0.70 0.26 0.78 0.48
Average 1.34 2.05 1.69 2.53 0.44 0.14 0.66 0.34 1.15 1.74 1.47 2.11 0.50 0.16 0.71 0.39
  1. cali” and “orig” represent the calibrated and original docking scores, respectively