| Compound ID | JOH-UNI-a38a7bdd-8 |
| ΔG / kcal M-1 | −8.3 ± 0.3 |
| IC50 / µM | TBD |
| pIC50 | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN493 | ADA-UCB-6c2cb422-1_1 |
|
JOH-UNI-a38a7bdd-8_1 |
|
−0.1 ± 0.3 |
|
|
||||
| RUN500 | ADA-UCB-6c2cb422-1_1 |
|
JOH-UNI-a38a7bdd-8_3 |
|
2.0 ± 0.5 |
|
|
||||
| RUN487 | ADA-UCB-6c2cb422-1_1 |
|
JOH-UNI-a38a7bdd-8_2 |
|
2.3 ± 0.4 |
|
|
||||
| RUN501 | ADA-UCB-6c2cb422-1_1 |
|
JOH-UNI-a38a7bdd-8_4 |
|
3.3 ± 0.3 |
|
|
||||