| Compound ID | MAT-POS-b4d6b7fc-7 |
| ΔG / kcal M-1 | −10.9 ± 0.2 |
| pIC50 | 8.0 ± 0.1 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN1643 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-b4d6b7fc-7_1 |
|
−2.2 ± 0.2 |
|
|
|
|||
| RUN1639 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-b4d6b7fc-7_1 |
|
−2.0 ± 0.2 |
|
|
|
|||
| RUN1646 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-b4d6b7fc-7_1 |
|
−1.7 ± 0.2 |
|
|
|
|||
| RUN1640 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-b4d6b7fc-7_1 |
|
−1.5 ± 0.2 |
|
|
|
|||
| RUN1645 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-b4d6b7fc-7_2 |
|
9.2 ± 0.4 |
|
|
|
|||
| RUN1641 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-b4d6b7fc-7_2 |
|
11.2 ± 0.4 |
|
|
|
|||
