| Compound ID | MAT-POS-38eb6498-5 |
| ΔG / kcal M-1 | −7.9 ± 0.4 |
| pIC50 | 5.8 ± 0.3 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN1525 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-38eb6498-5_2 |
|
0.5 ± 0.3 |
|
|
|
|||
| RUN1536 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-38eb6498-5_2 |
|
0.6 ± 0.4 |
|
|
|
|||
| RUN1524 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-38eb6498-5_1 |
|
9.2 ± 0.6 |
|
|
|
|||
| RUN1527 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-38eb6498-5_1 |
|
9.2 ± 0.7 |
|
|
|
|||
| RUN1529 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-38eb6498-5_1 |
|
10.3 ± 0.5 |
|
|
|
|||
| RUN1528 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-38eb6498-5_1 |
|
11.9 ± 0.6 |
|
|
|
|||
