Next Article in Journal
Svnthesis of 3-(3.5-Dioxo-[1,2,4]-oxadiazolidin-2-vl)propylphosphonic Acids
Previous Article in Journal
Abstracts of the Plenary Lectures, Short Lectures and Posters of the 17" Scientific Congress of the Austrian Pharmaceutical Society April 24 to April 26, 2003, Graz
Scientia Pharmaceutica is published by MDPI from Volume 84 Issue 3 (2016). Articles in this Issue were published by another publisher in Open Access under a CC-BY (or CC-BY-NC-ND) licence. Articles are hosted by MDPI on mdpi.com as a courtesy and upon agreement with Austrian Pharmaceutical Society (Österreichische Pharmazeutische Gesellschaft, ÖPhG).
Open AccessArticle

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

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://doi.org/10.3797/scipharm.aut-00-02
Received: 20 February 2000 / Revised: 1 March 2000 / Accepted: 1 March 2000 / Published: 2 March 2000
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
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.

Show more citation formats Show less citations formats

Article Access Map by Country/Region

1
Only visits after 24 November 2015 are recorded.
Back to TopTop