| Compound ID | MAT-POS-ddfe83c6-6 |
| ΔG / kcal M-1 | −9.99 ± 0.06 |
| pIC50 | 7.28 ± 0.05 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN1236 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-ddfe83c6-6_1 |
|
−0.58 ± 0.03 |
|
|
|
|||
| RUN1237 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-ddfe83c6-6_1 |
|
−0.48 ± 0.02 |
|
|
|
|||
| RUN1239 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-ddfe83c6-6_2 |
|
0.0 ± 0.2 |
|
|
|
|||
