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

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

Receptor	Tc range	MAE		RMSE		R²		PI
Receptor	Tc range	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

“Cali” and “Orig” represent the calibrated and original docking scores, respectively. 95 % CI for each metrics is displayed in the parenthesis

ISSN: 1758-2946