Extended Data Table 2 |.

MMPBSA scores for top in silico docking poses

Ligand	MMPBSA score for top pose (kcal/mol)
Diphenhydramine (self-docking validation)	−19.9 ± 2.2
S-verapamil (self-docking validation)	−36.6 ± 5.5
serotonin	−14.3 ± 3.6
epinephrine	−10.8 ± 3.8
metformin	−6.5 ± 2.6
dopamine	−10.9 ± 3.7
mescaline	−15.9 ± 2.5
norfentanyl	−19.9 ± 3.1
methylnaltrexone	−34.8 ± 3.7
morphine	−21.3 ± 3.3
imipramine	−25.4 ± 2.8
MPP+	−11.6 ± 3.5

MMBPSA scores (kcal/mol) are shown as mean ± s.d.