| Compound ID | VLA-UCB-1dbca3b4-10 |
| ΔG / kcal M-1 | −12.7 ± 0.3 |
| IC50 / µM | TBD |
| pIC50 | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN74 | MAT-POS-b3e365b9-1_1 |
|
VLA-UCB-1dbca3b4-10_2 |
|
−4.3 ± 0.3 |
|
|
||||
| RUN60 | MAT-POS-b3e365b9-1_1 |
|
VLA-UCB-1dbca3b4-10_1 |
|
−2.3 ± 0.2 |
|
|
||||