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Volume 68
Issue 1
10.3797/scipharm.aut-00-02
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Article

Free Energy Prediction of the Complexation between β -Cyclodextrin and Guest Molecules: External Predictivity of MR and PLS Models

by
Ch. Th. Klein
1,*,
H. Viemstein
2 and
P. Wolschann
1
1
Institut fiir Theoretische Chemie und Strahlenchemie, Wiihringer StraBe 17, A-1090 Wien
2
Institut fiir Pharmazeutische Technologic, AlthanstraBe 14, A-1090 Wien
*
Author to whom correspondence should be addressed.
Sci. Pharm. 2000, 68(1), 15-24; https://0-doi-org.brum.beds.ac.uk/10.3797/scipharm.aut-00-02
Submission received: 20 February 2000 / Revised: 1 March 2000 / Accepted: 1 March 2000 / Published: 2 March 2000
Versions Notes

Abstract

The external predictivity of correlation models between the experimentally determined free energies of complexation of β-cyclodextrin with a series of drugs and molecular descriptors is analyzed by means of standard deviation of error prediction. Using large data sets of excluded compounds leads to an enhanced reliability of the obtained models. The association strength of the used compounds depends mainly on the hydrophobic interaction and on van der Waals contacts between the host and the guest molecules.
Keywords: cyclodextrins; external predictivity; correlation analysis; structure-propertyrelationships cyclodextrins; external predictivity; correlation analysis; structure-propertyrelationships

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MDPI and ACS Style

Klein, C.T.; Viemstein, H.; Wolschann, P. Free Energy Prediction of the Complexation between β -Cyclodextrin and Guest Molecules: External Predictivity of MR and PLS Models. Sci. Pharm. 2000, 68, 15-24. https://0-doi-org.brum.beds.ac.uk/10.3797/scipharm.aut-00-02

AMA Style

Klein CT, Viemstein H, Wolschann P. Free Energy Prediction of the Complexation between β -Cyclodextrin and Guest Molecules: External Predictivity of MR and PLS Models. Scientia Pharmaceutica. 2000; 68(1):15-24. https://0-doi-org.brum.beds.ac.uk/10.3797/scipharm.aut-00-02

Chicago/Turabian Style

Klein, Ch. Th., H. Viemstein, and P. Wolschann. 2000. "Free Energy Prediction of the Complexation between β -Cyclodextrin and Guest Molecules: External Predictivity of MR and PLS Models" Scientia Pharmaceutica 68, no. 1: 15-24. https://0-doi-org.brum.beds.ac.uk/10.3797/scipharm.aut-00-02

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