| Compound ID | MAT-POS-40ad851a-1 |
| ΔG / kcal M-1 | −4.9 ± 0.7 |
| pIC50 | 3.6 ± 0.5 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN1030 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-40ad851a-1_1 |
|
−2 ± 1 |
|
|
|
|||
| RUN1036 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-40ad851a-1_3 |
|
−2.4 ± 0.9 |
|
|
|
|||
| RUN1035 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-40ad851a-1_1 |
|
0 ± 1 |
|
|
|
|||
| RUN1031 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-40ad851a-1_3 |
|
2.0 ± 0.9 |
|
|
|
|||
| RUN1033 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-40ad851a-1_4 |
|
3 ± 1 |
|
|
|
|||
| RUN1029 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-40ad851a-1_1 |
|
2.7 ± 0.9 |
|
|
|
|||
| RUN1032 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-40ad851a-1_2 |
|
3.6 ± 1.0 |
|
|
|
|||
| RUN1037 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-40ad851a-1_2 |
|
4 ± 1 |
|
|
|
|||
| RUN1034 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-40ad851a-1_2 |
|
3.9 ± 0.8 |
|
|
|
|||
| RUN1038 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-40ad851a-1_4 |
|
6.4 ± 0.9 |
|
|
|
|||
