Skip to main content
. Author manuscript; available in PMC: 2012 Dec 13.
Published in final edited form as: J Chem Theory Comput. 2011 Nov 14;7(12):3859–3865. doi: 10.1021/ct200565u

Table 2.

MM-GB/SA results using standard and variable dielectric protein-ligand electrostatics.

Target Na Outb R2
STDc 		R2
NOd 		R2
VARe 		PI
STD		 PI
NO		 PI
VAR		 DRf
STD		 DR
NO		 DR
VAR
CDK2 36 7 0.48 0.41 0.52 0.69 0.66 0.73 17.6 13.7 13.1
FactorXa 22 3 0.59 0.09 0.66 0.84 0.37 0.87 14.8 6.3 9.3
PDE10A 28 0 0.47 0.52 0.51 0.65 0.69 0.67 8.3 6.7 7.1
p38_u 36 2 0.33 0.56 0.55 0.46 0.67 0.71 20.9 21.0 21.9
hCAII 17 2 0.32 0.39 0.58 0.63 0.74 0.75 11.9 10.9 7.8
p38_pp 17 3 0.41 0.49 0.43 0.68 0.70 0.70 10.5 9.4 10.5
a

Number of total compounds in each series.

b

Number of outliers removed.

c

Standard dielectric protein-ligand electrostatics (STD).

d

No protein-ligand electrostatics. EElect and EGB are removed from the scoring equation (NO).

e

Variable dielectric protein-ligand electrostatics (VAR).

f

Score dynamic range (DR) in kcal/mol.