| Compound ID | MAT-POS-40ad851a-2 |
| ΔG / kcal M-1 | −7.8 ± 0.4 |
| pIC50 | 5.7 ± 0.3 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN451 | VLA-UCB-50c39ae8-2_1 |
|
MAT-POS-40ad851a-2_2 |
|
0.7 ± 0.6 |
|
|
|
|||
| RUN449 | VLA-UCB-50c39ae8-2_1 |
|
MAT-POS-40ad851a-2_4 |
|
1.1 ± 0.6 |
|
|
|
|||
| RUN448 | VLA-UCB-50c39ae8-2_1 |
|
MAT-POS-40ad851a-2_1 |
|
3.2 ± 0.6 |
|
|
|
|||
| RUN450 | VLA-UCB-50c39ae8-2_1 |
|
MAT-POS-40ad851a-2_3 |
|
3.6 ± 0.6 |
|
|
|
|||
