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Summary of docking results for the AUC and the EF and EF’ values in 5% and 10% of sampled compounds calculated using the finally selected ensemble docking model and cryo-EM structure of the A1AR.
| System | AUC | EF (5%) | EF’ (5%) | EF (10%) | EF’ (10%) |
|---|---|---|---|---|---|
| ADO-A1AR-Gi-VCP171 (AMBER, GaMD_Dual) | 0.60 | 0.80 | 8.33 | 0.80 | 4.98 |
| ADO-A1AR-Gi (Cryo-EM, PDB:6D9H) | 0.53 | 0.80 | 2.88 | 0.80 | 3.47 |
