Fig. 7
From: Novel multi-objective affinity approach allows to identify pH-specific μ-opioid receptor agonists
Chemical structures of the highlighted molecules with the highest absolute value of the difference between its acidic and neutral pH docking scores, and a predicted binding affinity of \(\le\) 8 kcal/mol at neutral pH (green dots in Fig. 6B) from library B. The molecules Z223586954 (A) and Z223588104 (B) are predicted to be protonated at pH 5.0 but to remain neutral at pH 7.4. Z223588104 (B) and Z200049964 (C) show the highest predicted binding affinity difference between the acidic and the neutral MOR docking scenarios. Docking scores of neutral or acidic MOR docking scenarios are indicated below the structures and calculated \(\hbox {p}K_{\hbox {a}}\) values of the ionisable atoms are shown, respectively