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Tirzepatide (marketed in September 2022) was excluded due to insufficient data, and semaglutide was the latest drug of interest to be marketed (December 2017)

Harmonic restraints of 50.0 kcal mol 1 2 were applied to the solutes, including the crystallographic ions, to allow solvent relaxation while preserving the maximum fidelity to the docking pose, and the Andersen temperature coupling scheme 81,82 was used to control and equalize the temperature