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Classification of alpha-cyclodextrins inclusion complexes into Type 1 and Type 2: a prelude to log K prediction
Giulia Caron1, Giuseppe Ermondi
1Dipartimento di Scienza e Tecnologia del Farmaco, Università di Torino, Via P. Giuria 9, I- 10125 Torino, Italy. giulia.caron@unito.it
Abstract:
Molecular Interaction Fields (MIFs) were used in combination with a small number of geometrical descriptors to separate nine alpha-CD complexes into Type 1 and Type 2, two classes, respectively, containing complexes having high log K and low log K values (stoichiometry of 1:1). Calculations were performed on the crystallographic conformations of alpha-CDs after their separation from the ligand and without minimization. The results show that the computational strategy adopted is able to distinguish Type 1 from Type 2 complexes and that it can be applied to all CD families.
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