title: Pharmacophore identification of alpha(1A)-adrenoceptor antagonists.
abstract: A chemical feature based pharmacophore model was developed for alpha(1A)-adrenoceptor antagonists by HypoGen module implemented in catalyst software package. The best scoring pharmacophore hypothesis, Hypo1, consisted of four important chemical features (one positive ion, one hydrogen-bond donor, one aromatic ring, and one hydrophobic group). The results of our study provide a valuable tool in designing new leads with desired biological activity by virtual screening.
authors.affiliation: Department of Medicinal Chemistry, China Pharmaceutical University, Nanjing 210009, China.
authors.forename: Min-Yong
authors.initials: MY
authors.lastname: Li
authors.forename: Keng-Chang
authors.initials: KC
authors.lastname: Tsai
authors.forename: Lin
authors.initials: L
authors.lastname: Xia
mesh_terms: D058668:Adrenergic alpha-1 Receptor Antagonists; D000317:Adrenergic alpha-Antagonists / Q000737:chemistry* / Q000494:pharmacology; D004353:Drug Evaluation, Preclinical / Q000379:methods; D005103:Expert Systems; D006801:Humans; D008958:Models, Molecular; D018340:Receptors, Adrenergic, alpha-1; D012984:Software; D013329:Structure-Activity Relationship
chemical_list: C547713:ADRA1A protein, human; D058668:Adrenergic alpha-1 Receptor Antagonists; D000317:Adrenergic alpha-Antagonists; D018340:Receptors, Adrenergic, alpha-1