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Updated: Jan 27, 2026

Heterogeneous Removal of Water-Soluble Ruthenium Olefin Metathesis Catalyst from Aqueous Media Via Host-Guest Interaction
Published on: August 23, 2018
3D-QSAR for binding constants of β-cyclodextrin host-guest complexes by utilising spectrophores as molecular
Steffen Jeschke1, Ivan S Cole1
1School of Engineering, RMIT University, 124 La Trobe Street, Vic-3001, Melbourne, Australia.
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 R2 of 0.95 and RMSE of 0.20.
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