| Compound ID | JOH-UNI-3fc3434e-6 |
| ΔG / kcal M-1 | −7.9 ± 0.1 |
| IC50 / µM | TBD |
| pIC50 | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN547 | ADA-UCB-6c2cb422-1_1 |
|
JOH-UNI-3fc3434e-6_2 |
|
−0.9 ± 0.1 |
|
|
||||
| RUN549 | ADA-UCB-6c2cb422-1_1 |
|
JOH-UNI-3fc3434e-6_1 |
|
1.9 ± 0.1 |
|
|
||||