| Compound ID | MAT-POS-40ad851a-3 |
| ΔG / kcal M-1 | 0.9 ± 0.7 |
| pIC50 | −0.6 ± 0.5 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN1040 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-40ad851a-3_1 |
|
0.9 ± 0.9 |
|
|
|
|||
| RUN1041 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-40ad851a-3_1 |
|
2 ± 1 |
|
|
|
|||
| RUN1039 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-40ad851a-3_1 |
|
8.4 ± 0.7 |
|
|
|
|||
