| Compound ID | MAT-POS-40ad851a-3 |
| ΔG / kcal M-1 | 0.9 ± 0.5 |
| pIC50 | −0.6 ± 0.4 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN2126 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-40ad851a-3_1 |
|
6.3 ± 0.6 |
|
|
|
|||
| RUN2128 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-40ad851a-3_1 |
|
7.9 ± 0.8 |
|
|
|
|||
| RUN2123 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-40ad851a-3_1 |
|
10.3 ± 0.5 |
|
|
|
|||
