Predicting opioid receptor binding affinity of pharmacologically unclassified designer substances using molecular docking
Fig 8
Morphine analogs: Binding prediction and classification.
Scatterplot of the experimentally determined binding affinity, Ki, with the ADS from the molecular docking procedure of the 8 morphine analogs (shown as squares). Pentazocine (purple) and buprenorphine (blue) are the most structurally dissimilar to morphine. The remaining 6 drugs are structurally similar to morphine; 3 are predicted correctly (green) and 3 are predicted incorrectly (red). The black diamonds and circles represent the fentanyl analogs and fentanyl congeners from Fig 5. For clarity, correctly and incorrectly predicted morphine analogs are on the left and right side of the vertical black line, respectively.