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3DFS: A new 3D flexible searching system for use in drug design
Alternative TitleJ. Chem. Inf. Comput. Sci.
Wang, T; Zhou, JJ
1998
Source PublicationJOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES
ISSN0095-2338
Volume38Issue:1Pages:71-77
AbstractThis paper describes a new 3D flexible searching system 3DFS which supports two types of query definitions: simple atom-based definition and generalized function-based definition. The simple and practical definitions of hydrogen bond accepters/donors, charge centers, aromatic ring centers, and a rapid hydrophobe recognition algorithm are described in detail. 3DFS adopts a four-step searching strategy: a rapid ID screening, an exact 2D substructure searching using the GMA algorithm, a rigid 3D searching, and a conformationally flexible 3D searching using POWELL method. The utility of 3DFS is illustrated by several typical searching examples.; This paper describes a new 3D flexible searching system 3DFS which supports two types of query definitions: simple atom-based definition and generalized function-based definition. The simple and practical definitions of hydrogen bond accepters/donors, charge centers, aromatic ring centers, and a rapid hydrophobe recognition algorithm are described in detail. 3DFS adopts a four-step searching strategy: a rapid ID screening, an exact 2D substructure searching using the GMA algorithm, a rigid 3D searching, and a conformationally flexible 3D searching using POWELL method. The utility of 3DFS is illustrated by several typical searching examples.
Keyword3-dimensional Chemical Structures Receptor Antagonists Databases Isomorphism Algorithm
SubtypeArticle
WOS HeadingsScience & Technology ; Physical Sciences ; Technology
URL查看原文
Indexed BySCI
Language英语
WOS Keyword3-DIMENSIONAL CHEMICAL STRUCTURES ; RECEPTOR ANTAGONISTS ; DATABASES ; ISOMORPHISM ; ALGORITHM
WOS Research AreaChemistry ; Computer Science
WOS SubjectChemistry, Multidisciplinary ; Computer Science, Information Systems ; Computer Science, Interdisciplinary Applications
WOS IDWOS:000071655100011
Citation statistics
Cited Times:18[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Version出版稿
Identifierhttp://ir.ipe.ac.cn/handle/122111/5848
Collection研究所(批量导入)
AffiliationChinese Acad Sci, Inst Chem Met, Lab Comp Chem, Beijing 100080, Peoples R China
Recommended Citation
GB/T 7714
Wang, T,Zhou, JJ. 3DFS: A new 3D flexible searching system for use in drug design[J]. JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES,1998,38(1):71-77.
APA Wang, T,&Zhou, JJ.(1998).3DFS: A new 3D flexible searching system for use in drug design.JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES,38(1),71-77.
MLA Wang, T,et al."3DFS: A new 3D flexible searching system for use in drug design".JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES 38.1(1998):71-77.
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