| Compound ID | JOH-UNI-a38a7bdd-5 |
| ΔG / kcal M-1 | −7.6 ± 0.4 |
| IC50 / µM | TBD |
| pIC50 | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN1296 | ADA-UCB-6c2cb422-1_1 |
|
JOH-UNI-a38a7bdd-5_3 |
|
0.4 ± 0.5 |
|
|
||||
| RUN1298 | ADA-UCB-6c2cb422-1_1 |
|
JOH-UNI-a38a7bdd-5_4 |
|
1.3 ± 0.5 |
|
|
||||
| RUN1295 | ADA-UCB-6c2cb422-1_1 |
|
JOH-UNI-a38a7bdd-5_2 |
|
2.9 ± 0.5 |
|
|
||||
| RUN1292 | ADA-UCB-6c2cb422-1_1 |
|
JOH-UNI-a38a7bdd-5_1 |
|
3.0 ± 0.3 |
|
|
||||