Classification of α-cyclodextrins inclusion complexes into Type 1 and Type 2: A prelude to logK prediction
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 logK and low logK values (stoichiometry of 1:1). Calculations were perf...
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| Published in | Journal of molecular graphics & modelling Vol. 25; no. 5; pp. 731 - 739 |
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| Main Authors | , |
| Format | Journal Article |
| Language | English |
| Published |
01.01.2007
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| Online Access | Get full text |
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| Summary: | 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 logK and low logK 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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| Bibliography: | ObjectType-Article-2 SourceType-Scholarly Journals-1 ObjectType-Feature-1 content type line 23 ObjectType-Article-1 ObjectType-Feature-2 |
| ISSN: | 1093-3263 |
| DOI: | 10.1016/j.jmgm.2006.06.003 |