Hansch-Type QSAR Models for the Rational Design of MAO Inhibitors: Basic Principles and Methodology.
Drug design
Hansch-type QSAR
Linear free-energy relationship
MAO inhibitors
Multiple regression analysis
Journal
Methods in molecular biology (Clifton, N.J.)
ISSN: 1940-6029
Titre abrégé: Methods Mol Biol
Pays: United States
ID NLM: 9214969
Informations de publication
Date de publication:
2023
2023
Historique:
entrez:
28
9
2022
pubmed:
29
9
2022
medline:
1
10
2022
Statut:
ppublish
Résumé
Hansch-type regression analysis enables the derivation of quantitative structure-activity relationship (QSAR) equations correlating bioactivity data with physicochemical parameters accounting for hydrophobicity, electronic properties, and steric effects of molecules or functional groups (substituents). Two datasets of MAO A and B inhibitors were enrolled in prototypical workflows employing multiparametric stepwise regression analysis, which includes linear and nonlinear (generally quadratic) terms. The optimal choice of variables (and/or combinations thereof) along with statistical validation yielded two robust equations describing MAO B potency and B/A selectivity, which included three and one parameter(s), respectively, and explained more than 80% of y-variance (r
Identifiants
pubmed: 36169866
doi: 10.1007/978-1-0716-2643-6_16
doi:
Substances chimiques
Monoamine Oxidase Inhibitors
0
Monoamine Oxidase
EC 1.4.3.4
Types de publication
Journal Article
Langues
eng
Sous-ensembles de citation
IM
Pagination
207-220Informations de copyright
© 2023. The Author(s), under exclusive license to Springer Science+Business Media, LLC, part of Springer Nature.
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