| Compound ID | ED_-GRI-5b13fbe2-66 |
| ΔG / kcal M-1 | −13.0 ± 0.2 |
| IC50 / µM | TBD |
| pIC50 | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN1500 | MAT-POS-b3e365b9-1_1 |
|
ED_-GRI-5b13fbe2-66_3 |
|
−5.0 ± 0.2 |
|
|
||||
| RUN1474 | MAT-POS-b3e365b9-1_1 |
|
ED_-GRI-5b13fbe2-66_2 |
|
0.5 ± 0.3 |
|
|
||||
| RUN1464 | MAT-POS-b3e365b9-1_1 |
|
ED_-GRI-5b13fbe2-66_4 |
|
0.6 ± 0.3 |
|
|
||||
| RUN1502 | MAT-POS-b3e365b9-1_1 |
|
ED_-GRI-5b13fbe2-66_1 |
|
0.9 ± 0.2 |
|
|
||||