3D-QSAR for binding constants of Β-cyclodextrin host-guest complexes by utilising spectrophores as molecular descriptors

Jeschke, S and Cole, I 2019, '3D-QSAR for binding constants of Β-cyclodextrin host-guest complexes by utilising spectrophores as molecular descriptors', Chemosphere, vol. 225, pp. 135-138.


Document type: Journal Article
Collection: Journal Articles

Title 3D-QSAR for binding constants of Β-cyclodextrin host-guest complexes by utilising spectrophores as molecular descriptors
Author(s) Jeschke, S
Cole, I
Year 2019
Journal name Chemosphere
Volume number 225
Start page 135
End page 138
Total pages 4
Publisher Pergamon Press
Abstract The increasing use of cyclodextrins (CDs) as host-molecules for host-guest complexes and their remediation application in environmental science requires to establish easily accessible models of quantitative structure-activity relationships (QSARs) to predict the binding constants. A new open-source molecular descriptor, so called spectrophores, was utilised to build 3D-QSAR models which have R 2 of 0.95 and RMSE of 0.20.
Subject Macromolecular and Materials Chemistry not elsewhere classified
DOI - identifier 10.1016/j.chemosphere.2019.03.020
Copyright notice © 2019 Elsevier
ISSN 0045-6535
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