Kornhuber J, Terfloth L, Bleich S, Wiltfang J, Rupprecht R. “Molecular properties of psychopharmacological drugs determining non-competitive inhibition of 5-HT3A receptors.” Eur. J. Med. Chem.. 2009;44(6):2667-2672.
| Title | Molecular properties of psychopharmacological drugs determining non-competitive inhibition of 5-HT3A receptors |
| Publication Type | Journal Article |
| Year of Publication | 2009 |
| Authors | Kornhuber J, Terfloth L, Bleich S, Wiltfang J, Rupprecht R |
| Journal | Eur. J. Med. Chem. |
| Volume | 44 |
| Issue | 6 |
| Pagination | 2667 – 2672 |
| Date Published | 06/2009 |
| ISSN | 02235234 |
| Keywords | 5-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. |
| DOI | 10.1016/j.ejmech.2008.12.003 |
| Short Title | European Journal of Medicinal Chemistry |