| Compound ID | MAT-POS-40ad851a-2 |
| ΔG / kcal M-1 | −10.2 ± 0.4 |
| pIC50 | 7.4 ± 0.3 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN1911 | VLA-UCB-50c39ae8-2_1 |
|
MAT-POS-40ad851a-2_3 |
|
−1.5 ± 0.6 |
|
|
|
|||
| RUN1910 | VLA-UCB-50c39ae8-2_1 |
|
MAT-POS-40ad851a-2_4 |
|
−1.4 ± 0.7 |
|
|
|
|||
| RUN1912 | VLA-UCB-50c39ae8-2_1 |
|
MAT-POS-40ad851a-2_2 |
|
−0.3 ± 0.7 |
|
|
|
|||
| RUN1909 | VLA-UCB-50c39ae8-2_1 |
|
MAT-POS-40ad851a-2_1 |
|
0.9 ± 0.5 |
|
|
|
|||
