The lipophilicity patterns of cyclodextrins and of non-glucose cyclooligosaccharides

Computer-aided generation of the 3D-geometries and the contact surfaces for the cyclodextrins and cyclooligosaccharides composed of mannose, altrose, galactose, and fructose provide a lucid picture of their molecular architecture, most notably their cavity dimensions. The MOLCAD program's computation of the molecular lipophilicity patterns (MLPs), projected in color-coded form onto the respective contact surfaces, for the first time allow a detailed localization of hydrophobic and hydrophilic domains, which to a substantial degree determine the capabilities of these cyclooligosaccharides for inclusion complex formation.