| Compound ID | MAT-POS-69786b79-1 |
| ΔG / kcal M-1 | −7.2 ± 0.3 |
| pIC50 | 5.3 ± 0.2 |
| ΔG / kcal M-1 | −9.7 ± 0.1 |
| pIC50 | 7.1 ± 0.1 |
| IC50 / µM | 0.079 ± 0.079 |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN1278 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-69786b79-1_1 |
|
0.2 ± 0.4 |
|
|
|
|||
| RUN1280 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-69786b79-1_2 |
|
1.5 ± 0.3 |
|
|
|
|||
| RUN1281 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-69786b79-1_1 |
|
1.7 ± 0.6 |
|
|
|
|||
| RUN1279 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-69786b79-1_1 |
|
2.9 ± 0.6 |
|
|
|
|||
