| Compound ID | MAT-POS-40ad851a-2 |
| ΔG / kcal M-1 | −2.1 ± 0.7 |
| pIC50 | 1.5 ± 0.5 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN2081 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-40ad851a-2_2 |
|
5.9 ± 1.0 |
|
|
|
|||
| RUN2078 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-40ad851a-2_1 |
|
6.5 ± 0.7 |
|
|
|
|||
| RUN2080 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-40ad851a-2_2 |
|
7.0 ± 0.7 |
|
|
|
|||
| RUN2082 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-40ad851a-2_1 |
|
10.6 ± 0.8 |
|
|
|
|||
| RUN2079 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-40ad851a-2_1 |
|
11.0 ± 0.8 |
|
|
|
|||
