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Table 4 Mean RMSE (kcal/mol), MAE (kcal/mol), R2 and PI before and after calibration of Glide docking scores for 11 receptors by giving similarity a range with lower and upper bound in diverse library

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

Receptor Tc range MAE RMSE R2 PI
Cali Orig Cali Orig Cali Orig Cali Orig
CFX [0.30,0.45] 1.96 (0.06) 2.01 (0.07) 2.40 (0.07) 2.52 (0.07) 0.20 (0.04) 0.20 (0.04) 0.46 (0.04) 0.45 (0.04)
D2R [0.30,0.40] 1.92 (0.05) 2.47 (0.05) 2.41 (0.07) 3.01 (0.06) 0.01 (0.01) 0.01 (0.01) 0.10 (0.04) 0.09 (0.04)
ERK2 [0.30,0.40] 1.09 (0.03) 1.19 (0.04) 1.38 (0.07) 1.54 (0.05) 0.43 (0.05) 0.36 (0.04) 0.77 (0.04) 0.76 (0.04)
ER [0.20,0.35] 1.79 (0.09) 2.11 (0.08) 2.15 (0.07) 2.53 (0.06) 0.43 (0.06) 0.37 (0.05) 0.69 (0.05) 0.65 (0.04)
MOR [0.35,0.40] 2.19 (0.10) 3.11 (0.15) 2.70 (0.10) 3.77 (0.17) 0.07 (0.02) 0.03 (0.02) 0.23 (0.06) 0.14 (0.07)
VEGFR2 [0.25,0.40] 1.89 (0.08) 1.78 (0.08) 2.34 (0.11) 2.33 (0.09) 0.25 (0.05) 0.24 (0.04) 0.51 (0.05) 0.49 (0.05)
5HT2AR [0.30,0.45] 1.69 (0.07) 2.36 (0.09) 2.09 (0.08) 2.87 (0.09) 0.09 (0.04) 0.07 (0.03) 0.25 (0.06) 0.24 (0.08)
A2AR [0.35,0.40] 1.84 (0.08) 1.84 (0.09) 2.29 (0.08) 2.27 (0.09) 0.13 (0.03) 0.09 (0.03) 0.36 (0.05) 0.29 (0.06)
CB1 [0.25,0.40] 1.65 (0.05) 1.78 (0.05) 2.08 (0.05) 2.19 (0.06) 0.09 (0.03) 0.04 (0.02) 0.30 (0.06) 0.21 (0.06)
M1R [0.35,0.40] 1.80 (0.10) 1.83 (0.07) 2.20 (0.12) 2.25 (0.08) 0.24 (0.04) 0.13 (0.03) 0.47 (0.04) 0.32 (0.04)
rRNA [0.30,0.35] 1.64 (0.11) 1.78 (0.23) 1.93 (0.11) 2.24 (0.25) 0.14 (0.06) 0.11 (0.06) 0.41 (0.10) 0.22 (0.18)
Average 1.77 2.02 2.18 2.50 0.19 0.15 0.41 0.35
  1. Cali” and “Orig” represent the calibrated and original docking scores, respectively. 95 % CI for each metrics is displayed in the parenthesis