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pubmed-article:19144451pubmed:abstractTextWe developed a structure-property-activity relationship (SPAR)-model for psychopharmacological drugs acting as non-competitive 5-HT(3A) 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 (mu/MW), predicts whether or not a substance non-competitively antagonizes 5-HT-induced Na(+) currents. A low mu/MW is compatible with drug-cumulation in apolar lipid rafts. This study confirms that size-intensive descriptors allow the development of compact SPAR models.lld:pubmed
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pubmed-article:19144451pubmed:dateRevised2010-11-18lld:pubmed
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pubmed-article:19144451pubmed:articleTitleMolecular properties of psychopharmacological drugs determining non-competitive inhibition of 5-HT3A receptors.lld:pubmed
pubmed-article:19144451pubmed:affiliationDepartment of Psychiatry and Psychotherapy, University of Erlangen, Schwabachanlage 6, D-91054 Erlangen, Germany. johannes.kornhuber@uk-erlangen.delld:pubmed
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