| Compound ID | JOH-MSK-51c67e7d-2 |
| ΔG / kcal M-1 | −8.7 ± 0.3 |
| pIC50 | 6.4 ± 0.2 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN31 | MAT-POS-c7726e07-5_1 |
|
JOH-MSK-51c67e7d-2_1 |
|
−2.6 ± 0.3 |
|
|
|
|||
| RUN33 | MAT-POS-c7726e07-5_1 |
|
JOH-MSK-51c67e7d-2_2 |
|
−1.0 ± 0.2 |
|
|
|
|||
| RUN30 | MAT-POS-c7726e07-5_1 |
|
JOH-MSK-51c67e7d-2_1 |
|
−1.0 ± 0.5 |
|
|
|
|||
