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. Author manuscript; available in PMC: 2021 Oct 21.
Published in final edited form as: ACS Chem Neurosci. 2020 Sep 30;11(20):3455–3463. doi: 10.1021/acschemneuro.0c00551

Figure 5.

Figure 5.

(A) Calculated binding free energy vs experimental binding free energy of ligands with CB1R. (B) Calculated binding free energy vs experimental binding free energy of ligands with CB2R. (C) Difference in experimental binding free energy vs the calculated binding free energy difference between CB1R and CB2R. These measures indicate that there is a strong correlation between the difference in the calculated and experimental binding free energy, allowing us to successfully predict the selectivity for a given ligand towards CB1R or CB2R as well as determine their relative affinity.