Figure 4.

H-bond formation before and after the MMFF94 optimization (A). Relationship between calculated hydrophobic descriptors (B) and K_c values (C) using the linear regression analysis to determine a clustering for examined chemical compounds.

Note: S_MHP = (S_buried − S_H/H)/(S_total), where S_H/H is the hydrophilic match surface, S_buried is the contact (hydrophobic) surface, and S_total is the total ligand surface.

Abbreviations: DA, dopamine; K_c, predicted equilibrium constant; L-DOPA, levodopa; MMFF94, Merck Molecular Force Field (Merck & Co, Whitehouse Station, NJ); MMFF94−, before MMFF94 optimization; MMFF94+, after MMFF94 optimization.