Table 5: Docking results of a training set compound (3), a test set compound (4) of Table 1, and a predicted compound (2) for comparison. Energy values are in kJ/mol.

CompdTotal inter. energyH-bond energyNo. of H-bondsH-bonds
ligand-protein
H-bond
length (Å)
Mole
Dock
score
Inter.
energy of pose

3 (Table 1) 1O(27)-Gly(156)2.79

4 (Table 1) 1N(26)-Thr(350)2.96

2 (Table 2) 8O(35)-Thr(350)
O(35)-Gly(156)
O(35)-Thr(152)
N(9)-Thr(350)
N(6)-Thr(350)
O(33)-Gln(159)
O(33)-Leu(370)
O(33)-Glu(160)
3.39
2.89
2.85
2.77
3.32
3.60
2.91
3.36