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

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.