| Compound ID | MAT-POS-40ad851a-4 |
| ΔG / kcal M-1 | −4.2 ± 0.9 |
| pIC50 | 3.1 ± 0.6 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN995 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-40ad851a-4_1 |
|
0.2 ± 1.0 |
|
|
|
|||
| RUN999 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-40ad851a-4_1 |
|
0.3 ± 1.0 |
|
|
|
|||
| RUN996 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-40ad851a-4_1 |
|
3.4 ± 0.9 |
|
|
|
|||
