Reliable and accurate prediction of basic pK $$_a$$ a values in nitrogen compounds: the pK $$_a$$ a shift in supramolecular systems as a case study
Abstract This article presents a quantitative structure–activity relationship (QSAR) approach for predicting the acid dissociation constant (pK $$_a$$ a ) of nitrogenous compounds, including those within supramolecular complexes based on cucurbiturils. The model combines low-cost quantum mechanical...
| Main Authors: | , , |
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| Format: | Article |
| Language: | English |
| Published: |
BMC
2023-09-01
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| Series: | Journal of Cheminformatics |
| Subjects: | |
| Online Access: | https://doi.org/10.1186/s13321-023-00763-3 |