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Hydrogen bonding parameters for QSAR: comparison of indicator variables, hydrogen bond counts, molecular orbital and other parameters
journal contribution
posted on 2023-06-09, 03:27 authored by John C Dearden, Taravat GhafourianHydrogen bonding is an important property in drug and xenobiotic interaction with biota, and numerous attempts have been made to quantify it for use in quantitative structure - activity relationships. These attempts are reviewed, and their ability to model hydrogen bond donor ability examined by correlating them with the melting points of a series of anilines, known to be very dependent on hydrogen bonding. The best model was found to be a two-parameter model involving the charge on the hydrogen bonding hydrogen(s) and the energy of the lowest unoccupied molecular orbital. These parameters were further tested successfully by using them to replace other hydrogen bonding parameters in a series of QSAR correlations.
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Publication status
- Published
Journal
Journal of Chemical Information and Computer SciencesISSN
0095-2338Publisher
ACS PublicationsExternal DOI
Issue
2Volume
39Page range
231-235Department affiliated with
- Biochemistry Publications
Full text available
- No
Peer reviewed?
- Yes
Legacy Posted Date
2017-11-23Usage metrics
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