Table 2
(continued)
Reference
Target
Sample size Elec. model ϵ
S
a
Weighted terms
b
Entropy method
ΔG
Performance
__Null
d
__
range
c
mue rmse R
mue rmse
Ligands: peptides
[56]
Abl-SH3
14
PB
1 SA
NM
[À0.8; 2.6]
2.0 2.3
0.82 0.8 0.9
[57]
HIV-I protease 4
PB
1 SA
NM
[À13.8;-10.6] 0.5 0.6
0.96 1.0 1.2
[58]
HIV-1 gp41
29
PB
var SA
QH
[À2.4; 1.1]
–
–
0.71 –
–
[59]
AIRE-PHD1
9
PB
1 SA
NM
[0.2; 2.1]
6.7 7.7
0.74 0.5 0.6
Our work [23] Tiam1
35
PB
8 PB, vdW, SA
–
[À0.6; 1.3]
0.4 0.6
0.64 0.4 0.5
Free energies in kcal/mol
a
Terms in the free energy ansatz
b
Method used to estimate conformational entropy contributions: normal mode (NM) or quasi-harmonic (QH) approximation
c
Range of experimental binding free energies
d
Null model (all binding free energies equal to the experimental mean)
252
Nicolas Panel et al.