Molecular properties of psychopharmacological drugs determining non-competitive inhibition of 5-HT3A receptors
TitleMolecular properties of psychopharmacological drugs determining non-competitive inhibition of 5-HT3A receptors
Publication TypeJournal Article
Year of Publication2009
AuthorsKornhuber J, Terfloth L, Bleich S, Wiltfang J, Rupprecht R
JournalEur. J. Med. Chem.
Volume44
Issue6
Pagination2667 - 2672
Date Published06/2009
ISSN02235234
Keywords5-HT3 receptor, Antidepressant drugs, Antipsychotic drugs, Lipid rafts, Size-intensive descriptors, Structure–property–activity relationship model
Abstract

We developed a structure–property–activity relationship (SPAR)-model for psychopharmacological drugs acting as non-competitive 5-HT3A receptor antagonists by using a decision-tree learner provided by the RapidMiner machine learning tool. A single molecular descriptor, namely the molecular dipole moment per molecular weight (μ/MW), predicts whether or not a substance non-competitively antagonizes 5-HT-induced Na+ currents. A low μ/MW is compatible with drug-cumulation in apolar lipid rafts. This study confirms that size-intensive descriptors allow the development of compact SPAR models.

DOI10.1016/j.ejmech.2008.12.003
Short TitleEuropean Journal of Medicinal Chemistry