Simplified descriptions of the topological distribution of hydrophilic/hydrophobic characteristics of molecules

Abstract

Based on the fractional approach previously developed by our group in the framework of the Miertus–Scrocco–Tomasi self-consistent reaction field method, we explore here the suitability of ‘solvation’ and ‘transfer’ dipoles to describe the topological distribution of hydrophilic/hydrophobic properties of molecules. Both descriptors provide a simplified but yet accurate representation of the 3D distribution of hydrophilic and hydrophobic areas in molecules, which can be valuable in structure–activity relationship and molecular-field alignment studies.