| Compound ID | MAT-POS-40ad851a-2 |
| ΔG / kcal M-1 | −7.0 ± 0.6 |
| pIC50 | 5.1 ± 0.4 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN938 | VLA-UCB-50c39ae8-2_1 |
|
MAT-POS-40ad851a-2_2 |
|
1.4 ± 0.7 |
|
|
|
|||
| RUN936 | VLA-UCB-50c39ae8-2_1 |
|
MAT-POS-40ad851a-2_4 |
|
2.2 ± 0.7 |
|
|
|
|||
| RUN935 | VLA-UCB-50c39ae8-2_1 |
|
MAT-POS-40ad851a-2_1 |
|
4.6 ± 0.5 |
|
|
|
|||
| RUN937 | VLA-UCB-50c39ae8-2_1 |
|
MAT-POS-40ad851a-2_3 |
|
4.8 ± 0.6 |
|
|
|
|||
