ID | Compound | Energy (kcal/mol) |
---|
A |
| -10.78 |
B |
| -10.22 |
- To try to improve binding, modifications were made to the S5 core (4,5-dihydroxynaphthalene-2,7-disulfonate), the portion of S5 predicted to bind deep within the Tb REL1 binding pocket. AutoGrow generated only two compounds with greater predicted binding affinities than the core itself (compounds a and b). The predicted binding energy associated with the lowest-energy AutoDock cluster (Energy) is listed in the second column.