2. Binding Free Energy Estimated Using the Fast Pulling of Ligand Approach for the Top 10 Compounds and the Two Reference Compounds, Elenbecestat and Lanabecestat.
| No. | CHEMBL ID | Log (BB) | ΔG FPL (kcal/mol) |
|---|---|---|---|
| 1 | CHEMBL4287439 | –1.0 | –12.1 |
| 2 | CHEMBL3640397 | –1.7 | –10.8 |
| 3 | CHEMBL3640406 | –1.7 | –11.5 |
| 4 | CHEMBL131805 | –1.0 | –12.8 |
| 5 | CHEMBL135529 | –1.0 | –12.9 |
| 6 | CHEMBL2180765 | –1.1 | –11.1 |
| 7 | CHEMBL4115452 | 2.0 | –10.4 |
| 8 | CHEMBL3640361 | –1.7 | –10.6 |
| 9 | CHEMBL4112361 | –2.0 | –10.7 |
| 10 | CHEMBL3691676 | –1.7 | –10.8 |
| 11 | elenbecestat | –1.1 | –10.5 |
| 12 | lanabecestat | –1.4 | –10.0 |