title: [3D QSAR analysis of novel 5-HT1A receptor ligands].
abstract: In an effort to develop a quantitative ligand-binding model for 5-HT1A receptors, a pharmacophore mapping procedure, DIStance COmparison (DISCO) was used to identify structural features that are common in a novel set of pyridazinothiazepines and pyridazinooxazepines with moderate-to high affinity to 5-HT1A-receptors. The pharmacophore thus obtained provided a good starting point for a Comparative Molecular Field Analysis (CoMFA) study. The CoMFA gave acceptable statistical measure (R2CV = 0.52 by using six latent variables, whereas it afforded a non cross-validated R2 value of 1.00). Predictability of our model was tested by a separated prediction set of four compounds, for them the relative deviations between calculated and measured biological activity values did not exceed 10%.
authors.affiliation: Gyógyszerkutató Intézet Kft., Budapest.
authors.forename: A P
authors.initials: AP
authors.lastname: Borosy
mesh_terms: D008024:Ligands; D008958:Models, Molecular; D015394:Molecular Structure; D010077:Oxazepines / Q000737:chemistry* / Q000378:metabolism; D011725:Pyridines / Q000737:chemistry / Q000378:metabolism; D011985:Receptors, Serotonin / Q000737:chemistry* / Q000378:metabolism*; D044263:Receptors, Serotonin, 5-HT1; D012984:Software; D013329:Structure-Activity Relationship; D013841:Thiazepines / Q000737:chemistry* / Q000378:metabolism
chemical_list: D008024:Ligands; D010077:Oxazepines; D011725:Pyridines; D011985:Receptors, Serotonin; D044263:Receptors, Serotonin, 5-HT1; D013841:Thiazepines
vernacular_title: A szerotonin 5-HT1A receptorokhoz kötódó vegyületek három dimenziós mennyiségi szerkezet-hatás összefüggéseinek vizsgálata.