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3DFS: 3D flexible searching system for lead discovery - New version 1.2
Alternative TitleJ. Mol. Model.
Wang, T; Zhou, JJ
1999
Source PublicationJOURNAL OF MOLECULAR MODELING
ISSN0948-5023
Volume5Issue:11Pages:231-251
Abstract3DFS is a 3D flexible searching system for lead discovery. Version 1.0 of 3DFS was published recently (Wang, T.; Zhou, J. J. Chem. Inf. Comput. Sci., 1998, 38, 71-77). Here version 1.2 represents a substantial improvement over version 1.0. There are six major changes in version 1.2 compared to version 1.0. 1. A new rule of aromatic ring recognition. 2. The inclusion of multiple-type atoms and chains in queries. 3. The inclusion of more spatial constraints, especially the directions of lone pairs. 4. The improvement of the query file format. 5. The addition of genetic search for flexible search. 6. An output option for generating MOLfiles of hits. Besides the above, this paper supplies: 1. More query examples. 2. A comparison between genetic search and Powell optimization. 3. More detailed comparison between 3DFS and Chem-X. 4. A preliminary application of 3DFS to K+ channel opener studies.; 3DFS is a 3D flexible searching system for lead discovery. Version 1.0 of 3DFS was published recently (Wang, T.; Zhou, J. J. Chem. Inf. Comput. Sci., 1998, 38, 71-77). Here version 1.2 represents a substantial improvement over version 1.0. There are six major changes in version 1.2 compared to version 1.0.
KeywordPharmacophore 3d Search Conformational Search Hydrophobe Recognition
SubtypeArticle
WOS HeadingsScience & Technology ; Life Sciences & Biomedicine ; Physical Sciences ; Technology
URL查看原文
Indexed BySCI
Language英语
WOS KeywordRECEPTOR ANTAGONISTS ; PROTEASE INHIBITORS ; DRUG DESIGN ; PHARMACOPHORE ; IDENTIFICATION ; ALGORITHM ; MODEL ; RECOGNITION ; ISOMORPHISM ; DATABASES
WOS Research AreaBiochemistry & Molecular Biology ; Biophysics ; Chemistry ; Computer Science
WOS SubjectBiochemistry & Molecular Biology ; Biophysics ; Chemistry, Multidisciplinary ; Computer Science, Interdisciplinary Applications
WOS IDWOS:000083742700001
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Cited Times:4[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Version出版稿
Identifierhttp://ir.ipe.ac.cn/handle/122111/5847
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: 3D flexible searching system for lead discovery - New version 1.2[J]. JOURNAL OF MOLECULAR MODELING,1999,5(11):231-251.
APA Wang, T,&Zhou, JJ.(1999).3DFS: 3D flexible searching system for lead discovery - New version 1.2.JOURNAL OF MOLECULAR MODELING,5(11),231-251.
MLA Wang, T,et al."3DFS: 3D flexible searching system for lead discovery - New version 1.2".JOURNAL OF MOLECULAR MODELING 5.11(1999):231-251.
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