| Compound ID | JOH-MSK-51c67e7d-2 |
| ΔG / kcal M-1 | −6.1 ± 0.4 |
| pIC50 | 4.4 ± 0.3 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN1120 | MAT-POS-c7726e07-5_1 |
|
JOH-MSK-51c67e7d-2_2 |
|
3.3 ± 0.4 |
|
|
|
|||
| RUN1116 | MAT-POS-c7726e07-5_1 |
|
JOH-MSK-51c67e7d-2_1 |
|
4.8 ± 0.5 |
|
|
|
|||
| RUN1119 | MAT-POS-c7726e07-5_1 |
|
JOH-MSK-51c67e7d-2_1 |
|
5.6 ± 0.8 |
|
|
|
|||
