| Compound ID | JOH-UNI-3fc3434e-7 |
| ΔG / kcal M-1 | −12.6 ± 0.3 |
| IC50 / µM | TBD |
| pIC50 | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN1279 | ADA-UCB-6c2cb422-1_1 |
|
JOH-UNI-3fc3434e-7_2 |
|
−5.2 ± 0.3 |
|
|
||||
| RUN1276 | ADA-UCB-6c2cb422-1_1 |
|
JOH-UNI-3fc3434e-7_1 |
|
−0.1 ± 0.2 |
|
|
||||