| Compound ID | MAT-POS-40ad851a-1 |
| ΔG / kcal M-1 | −4.3 ± 0.6 |
| pIC50 | 3.2 ± 0.5 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN2122 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-40ad851a-1_1 |
|
−1.7 ± 1.0 |
|
|
|
|||
| RUN2120 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-40ad851a-1_4 |
|
−1.5 ± 0.8 |
|
|
|
|||
| RUN2125 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-40ad851a-1_3 |
|
3.4 ± 0.6 |
|
|
|
|||
| RUN2116 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-40ad851a-1_2 |
|
3.6 ± 0.8 |
|
|
|
|||
| RUN2127 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-40ad851a-1_4 |
|
4.6 ± 0.9 |
|
|
|
|||
| RUN2121 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-40ad851a-1_3 |
|
4.7 ± 0.9 |
|
|
|
|||
| RUN2117 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-40ad851a-1_1 |
|
7.1 ± 0.6 |
|
|
|
|||
| RUN2118 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-40ad851a-1_1 |
|
8.0 ± 0.6 |
|
|
|
|||
| RUN2119 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-40ad851a-1_2 |
|
8.8 ± 0.6 |
|
|
|
|||
| RUN2124 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-40ad851a-1_2 |
|
9.7 ± 0.6 |
|
|
|
|||
