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Fig 1.

Molecular formulas.

Molecules that we analyzed in this investigation are presented. To mimic physiological conditions, protonated species are included for those molecules that have pKa values lower than 7.

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Fig 2.

DAM.

Donor-Acceptor Map.

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Fig 2 Expand

Fig 3.

DAM of molecules under study.

Donor-Acceptor Map of antagonists and agonists. Dopamine is included for comparison.

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Fig 3 Expand

Fig 4.

Global hardness (η).

Global hardness for all the molecules studied in this investigation. FGAs (black rhombus) SGAs (grey rhombus) TGAs (blue rhombus) and agonists (white rhombus).

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Fig 4 Expand