| Compound ID | MAT-POS-40ad851a-1 |
| ΔG / kcal M-1 | −9.6 ± 0.4 |
| pIC50 | 7.0 ± 0.3 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN1438 | VLA-UCB-50c39ae8-2_1 |
|
MAT-POS-40ad851a-1_1 |
|
−1.3 ± 0.7 |
|
|
|
|||
| RUN1443 | VLA-UCB-50c39ae8-2_1 |
|
MAT-POS-40ad851a-1_8 |
|
−1.1 ± 0.8 |
|
|
|
|||
| RUN1437 | VLA-UCB-50c39ae8-2_1 |
|
MAT-POS-40ad851a-1_5 |
|
−0.7 ± 0.8 |
|
|
|
|||
| RUN1436 | VLA-UCB-50c39ae8-2_1 |
|
MAT-POS-40ad851a-1_3 |
|
−0.5 ± 0.9 |
|
|
|
|||
| RUN1451 | VLA-UCB-50c39ae8-2_1 |
|
MAT-POS-40ad851a-1_7 |
|
−0.2 ± 1.0 |
|
|
|
|||
| RUN1445 | VLA-UCB-50c39ae8-2_1 |
|
MAT-POS-40ad851a-1_6 |
|
1.1 ± 0.9 |
|
|
|
|||
| RUN1454 | VLA-UCB-50c39ae8-2_1 |
|
MAT-POS-40ad851a-1_2 |
|
2.3 ± 0.7 |
|
|
|
|||
| RUN1439 | VLA-UCB-50c39ae8-2_1 |
|
MAT-POS-40ad851a-1_4 |
|
3.3 ± 0.7 |
|
|
|
|||
