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.
journal_name
Chemospherejournal_title
Chemosphereauthors
Jeschke S,Cole ISdoi
10.1016/j.chemosphere.2019.03.020subject
Has Abstractpub_date
2019-06-01 00:00:00pages
135-138eissn
0045-6535issn
1879-1298pii
S0045-6535(19)30453-9journal_volume
225pub_type
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