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Table 3 Mean AUC, EF10 % and EF40 % of screening results before and after calibration of Glide docking scores 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 EF10 % EF40 % AUC Actives Inactives
cali orig cali orig cali orig
CFX 2.24 (0.13) 1.85 (0.15) 1.72 (0.08) 1.46 (0.08) 0.85 (0.02) 0.72 (0.03) 84 (6) 62 (3)
D2R 1.96 (0.31) 1.34 (0.15) 1.48 (0.14) 1.14 (0.12) 0.68 (0.05) 0.53 (0.05) 55 (4) 104 (6)
ERK2 7.73 (0.43) 6.26 (0.41) 2.44 (0.07) 2.40 (0.09) 0.97 (0.02) 0.93 (0.02) 20 (2) 151 (7)
ER 2.67 (0.25) 1.91 (0.42) 2.24 (0.09) 1.90 (0.16) 0.95 (0.01) 0.86 (0.03) 18 (3) 32 (4)
MOR 1.52 (0.33) 1.19 (0.31) 1.36 (0.13) 1.13 (0.10) 0.72 (0.05) 0.59 (0.04) 45 (4) 51 (8)
VEGFR2 2.15 (0.12) 2.18 (0.10) 1.75 (0.06) 1.64 (0.06) 0.86 (0.03) 0.79 (0.03) 59 (6) 70 (4)
5HT2AR 1.81 (0.15) 1.20 (0.18) 1.54 (0.08) 1.13 (0.04) 0.81 (0.02) 0.58 (0.02) 77 (5) 85 (5)
A2AR 2.45 (0.13) 1.66 (0.22) 1.87 (0.06) 1.37 (0.05) 0.86 (0.01) 0.66 (0.02) 67 (5) 109 (6)
CB1 2.09 (0.15) 1.67 (0.21) 1.83 (0.08) 1.32 (0.12) 0.84 (0.02) 0.63 (0.03) 54 (4) 76 (4)
M1R 2.39 (0.24) 2.33 (0.28) 1.90 (0.08) 1.33 (0.11) 0.87 (0.02) 0.67 (0.03) 42 (5) 73 (6)
rRNA 11.50 (2.99) 0.00 2.59 (0.20) 2.59 (0.20) 1.00 0.86 (0.03) 1 13 (2)
  1. cali” and “orig” represent the calibrated and original docking scores, respectively. The average numbers of compounds allocated in the active and inactive sets are shown in the table. 95 % CI for each metrics is displayed in the parenthesis