| Compound ID | MAT-POS-40ad851a-1 |
| ΔG / kcal M-1 | −12.5 ± 0.9 |
| pIC50 | 9.1 ± 0.7 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN660 | VLA-UCB-50c39ae8-2_1 |
|
MAT-POS-40ad851a-1_2 |
|
−3.9 ± 0.9 |
|
|
|
|||
| RUN663 | VLA-UCB-50c39ae8-2_1 |
|
MAT-POS-40ad851a-1_1 |
|
0.0 ± 0.7 |
|
|
|
|||
