Predicting Value of Binding Constants of Organic Ligands to Beta-Cyclodextrin: Application of MARSplines and Descriptors Encoded in SMILES String
The quantitative structure−activity relationship (QSPR) model was formulated to quantify values of the binding constant (lnK) of a series of ligands to beta−cyclodextrin (β-CD). For this purpose, the multivariate adaptive regression splines (MARSplines) methodology was a...
| Main Authors: | , |
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| Format: | Article |
| Language: | English |
| Published: |
MDPI AG
2019-07-01
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| Series: | Symmetry |
| Subjects: | |
| Online Access: | https://www.mdpi.com/2073-8994/11/7/922 |