| Compound ID | MAT-POS-40ad851a-5 |
| ΔG / kcal M-1 | −1.8 ± 0.8 |
| pIC50 | 1.3 ± 0.6 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN1052 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-40ad851a-5_1 |
|
−4.1 ± 0.8 |
|
|
|
|||
| RUN1054 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-40ad851a-5_1 |
|
4.1 ± 0.8 |
|
|
|
|||
| RUN1053 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-40ad851a-5_1 |
|
5.8 ± 0.8 |
|
|
|
|||
