Predicting opioid receptor binding affinity of pharmacologically unclassified designer substances using molecular docking
Fig 5
Fentanyl congener binding prediction and classification.
Scatterplot of the experimentally determined binding affinity, Ki, with the average docking score from the molecular docking procedure of the 7 fentanyl congeners (shown as circles). (+)-Tramadol (blue), meperidine (purple), propoxyphene (green) and methadone (red) are highlighted and demonstrate the method’s ability to predict the correct binding concentration regimes of fentanyl congeners. The remaining black circles represent the three fentanyl congeners that were docked and scored. The black diamonds represent the fentanyl analogs from Fig 4.