| Compound ID | MAT-POS-40ad851a-3 |
| ΔG / kcal M-1 | −9.4 ± 0.5 |
| pIC50 | 6.8 ± 0.4 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN955 | VLA-UCB-50c39ae8-2_1 |
|
MAT-POS-40ad851a-3_1 |
|
−0.7 ± 0.5 |
|
|
|
|||
| RUN953 | VLA-UCB-50c39ae8-2_1 |
|
MAT-POS-40ad851a-3_2 |
|
1.7 ± 0.7 |
|
|
|
|||
