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- W2919852013 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." @default.
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- W2919852013 date "2019-06-01" @default.
- W2919852013 modified "2023-09-25" @default.
- W2919852013 title "3D-QSAR for binding constants of β-cyclodextrin host-guest complexes by utilising spectrophores as molecular descriptors" @default.
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- W2919852013 doi "https://doi.org/10.1016/j.chemosphere.2019.03.020" @default.
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