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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
 |
| 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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