SN
|
MolDock scorea
|
Rerank scoreb
|
E-interc
|
E–H bondd
|
---|
28
|
− 160.581
|
− 135.878
|
− 185.831
|
− 4.387
|
N1
|
− 164.145
|
− 126.882
|
− 173.404
|
− 5.098
|
N2
|
− 148.244
|
− 98.702
|
− 157.235
|
− 4.021
|
N3
|
− 166.413
|
− 141.170
|
− 185.847
|
− 4.834
|
Vem
|
− 158.139
|
− 118.607
|
− 167.952
|
− 4.741
|
- aMoldock score was obtained from the PLP scoring functions with a new H-bond term and extra charge schemes (Molegro 2011)
- bRerank score is a linear combination of E-inter (electrostatic, van der Waals, H-bonding, steric) between the ligand and the protein target, and E-intra (electrostatic, van der Waals, H-bonding, sp2–sp2, torsion) of the ligand weighted by pre-defined coefficients (Molegro 2011)
- cE-inter is the total interaction energy between the protein and the pose
- dE–H bond is H bond energy