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3DFS: A new 3D flexible searching system for use in drug design | |
Alternative Title | J. Chem. Inf. Comput. Sci. |
Wang, T; Zhou, JJ | |
1998 | |
Source Publication | JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES
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ISSN | 0095-2338 |
Volume | 38Issue:1Pages:71-77 |
Abstract | 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.; 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. |
Keyword | 3-dimensional Chemical Structures Receptor Antagonists Databases Isomorphism Algorithm |
Subtype | Article |
WOS Headings | Science & Technology ; Physical Sciences ; Technology |
URL | 查看原文 |
Indexed By | SCI |
Language | 英语 |
WOS Keyword | 3-DIMENSIONAL CHEMICAL STRUCTURES ; RECEPTOR ANTAGONISTS ; DATABASES ; ISOMORPHISM ; ALGORITHM |
WOS Research Area | Chemistry ; Computer Science |
WOS Subject | Chemistry, Multidisciplinary ; Computer Science, Information Systems ; Computer Science, Interdisciplinary Applications |
WOS ID | WOS:000071655100011 |
Citation statistics | |
Document Type | 期刊论文 |
Version | 出版稿 |
Identifier | http://ir.ipe.ac.cn/handle/122111/5848 |
Collection | 研究所(批量导入) |
Affiliation | Chinese 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. |
Files in This Item: | ||||||
File Name/Size | DocType | Version | Access | License | ||
3DFS_ A new 3D flexi(109KB) | 限制开放 | CC BY-NC-SA | Application Full Text |
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