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3D-QSAR using 'multiconformer' alignment: The use of HASL in the analysis of 5-HT1A thienopyrimidinone ligands
Alternative TitleJ. Comput.-Aided Mol. Des.
Guccione, S; Doweyko, AM; Chen, HM; Barretta, GU; Balzano, F
2000-10-01
Source PublicationJOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN
ISSN0920-654X
Volume14Issue:7Pages:647-657
AbstractThe observed 5-HT1A and alpha(1)-adrenergic receptor (alpha(1)-AR) receptor binding properties of a series of 23 thienopyrimidinones were used to develop HASL 3D-QSAR models. A single, low energy conformer of the most active analogue in the series, which was consistent with NMR structural studies, was chosen as a template molecule. Alignments of all the molecules to the template were provided by an Amber/MM2 superposition force field. In this manner, each molecule was represented by five separate low energy conformers which were subsequently used in the generation of HASL 3D-QSAR models. Models derived from multiple conformers were found to exhibit enhanced predictivity compared to models based on single, low energy conformers. In addition, the use of contour imaging of HASL multi-conformer model interactions was found to lead to a more consistent interpretation of those molecular features most significant for 5-HT1A receptor binding.; The observed 5-HT1A and alpha(1)-adrenergic receptor (alpha(1)-AR) receptor binding properties of a series of 23 thienopyrimidinones were used to develop HASL 3D-QSAR models. A single, low energy conformer of the most active analogue in the series, which was consistent with NMR structural studies, was chosen as a template molecule. Alignments of all the molecules to the template were provided by an Amber/MM2 superposition force field. In this manner, each molecule was represented by five separate low energy conformers which were subsequently used in the generation of HASL 3D-QSAR models. Models derived from multiple conformers were found to exhibit enhanced predictivity compared to models based on single, low energy conformers. In addition, the use of contour imaging of HASL multi-conformer model interactions was found to lead to a more consistent interpretation of those molecular features most significant for 5-HT1A receptor binding.
KeywordHasl 5-ht1a Multiconformer Receptor Modelling Thienopyrimidinone Ligands (Tp)
SubtypeArticle
WOS HeadingsScience & Technology ; Life Sciences & Biomedicine ; Technology
URL查看原文
Indexed ByISTP ; SCI
Language英语
WOS KeywordACTIVE-SITE LATTICE ; BINDING DATA ; RECEPTOR ; MOLECULES ; DERIVATIVES ; AFFINITY ; MODELS
WOS Research AreaBiochemistry & Molecular Biology ; Biophysics ; Computer Science
WOS SubjectBiochemistry & Molecular Biology ; Biophysics ; Computer Science, Interdisciplinary Applications
WOS IDWOS:000089137100003
Citation statistics
Cited Times:19[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Version出版稿
Identifierhttp://ir.ipe.ac.cn/handle/122111/5849
Collection研究所(批量导入)
Affiliation1.Univ Catania, Dipartimento Sci Farmaceut, I-95125 Catania, Italy
2.Bristol Myers Squibb Co, Pharmaceut Res Inst, Macromol Struct CADD, Princeton, NJ 08543 USA
3.Chinese Acad Sci, Inst Chem Met, Lab Comp Chem, Beijing 100081, Peoples R China
4.Univ Pisa, CNR, Ctr Studio Macromol Stereordinate & Otticamente A, I-56126 Pisa, Italy
Recommended Citation
GB/T 7714
Guccione, S,Doweyko, AM,Chen, HM,et al. 3D-QSAR using 'multiconformer' alignment: The use of HASL in the analysis of 5-HT1A thienopyrimidinone ligands[J]. JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN,2000,14(7):647-657.
APA Guccione, S,Doweyko, AM,Chen, HM,Barretta, GU,&Balzano, F.(2000).3D-QSAR using 'multiconformer' alignment: The use of HASL in the analysis of 5-HT1A thienopyrimidinone ligands.JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN,14(7),647-657.
MLA Guccione, S,et al."3D-QSAR using 'multiconformer' alignment: The use of HASL in the analysis of 5-HT1A thienopyrimidinone ligands".JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN 14.7(2000):647-657.
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