3D-QSAR for binding constants of β-cyclodextrin host-guest complexes by utilising spectrophores as molecular descriptors. (June 2019)

• Record Type: Journal Article
• Authors: Jeschke, Steffen; Cole, Ivan S.
• Is Part Of: Chemosphere. Volume 225(2019)
• Page Start: 135
• Page End: 138
• Publication Date: 2019-06
• Subjects: Pollution -- Periodicals; Pollution -- Physiological effect -- Periodicals; Environmental sciences -- Periodicals; Atmospheric chemistry -- Periodicals; 551.511
• DOI: 10.1016/j.chemosphere.2019.03.020
• Languages: English
• ISSNs: 0045-6535

Abstract

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. Highlights: Spectrophore descriptors are suitable to build 3D-QSAR models. Settings to generate spectrophores scrutinized: no normalisation & accuracy of 5°. Only open-source software utilised, but still competitive to commercial approaches.