3DFS: 3D flexible searching system for lead discovery - New version 1.2
文献类型：期刊论文
| 作者 | Wang, T; Zhou, JJ |
| 刊名 | JOURNAL OF MOLECULAR MODELING
 |
| 出版日期 | 1999 |
| 卷号 | 5期号:11页码:231-251 |
| 关键词 | pharmacophore 3D search conformational search hydrophobe recognition |
| ISSN号 | 0948-5023 |
| 其他题名 | J. Mol. Model. |
| 中文摘要 | 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. 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. |
| 英文摘要 | 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. |
| WOS标题词 | Science & Technology ; Life Sciences & Biomedicine ; Physical Sciences ; Technology |
| 类目[WOS] | Biochemistry & Molecular Biology ; Biophysics ; Chemistry, Multidisciplinary ; Computer Science, Interdisciplinary Applications |
| 研究领域[WOS] | Biochemistry & Molecular Biology ; Biophysics ; Chemistry ; Computer Science |
| 关键词[WOS] | RECEPTOR ANTAGONISTS ; PROTEASE INHIBITORS ; DRUG DESIGN ; PHARMACOPHORE ; IDENTIFICATION ; ALGORITHM ; MODEL ; RECOGNITION ; ISOMORPHISM ; DATABASES |
| 收录类别 | SCI |
| 原文出处 | |
| 语种 | 英语 |
| WOS记录号 | WOS:000083742700001 |
| 公开日期 | 2013-11-15 |
| 版本 | 出版稿 |
| 源URL | [http://ir.ipe.ac.cn/handle/122111/5847]  |
| 专题 | 过程工程研究所_研究所（批量导入） |
| 作者单位 | Chinese Acad Sci, Inst Chem Met, Lab Comp Chem, Beijing 100080, Peoples R China |
| 推荐引用方式 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. |
入库方式： OAI收割
来源：过程工程研究所
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