中国科学院上海有机化学研究所机构知识库
Advanced  
SIOC OpenIR  > 计算机化学与化学信息学研究室  > 期刊论文
学科主题: 计算机化学与化学信息学
题名: 虚拟活性化合物的自动生成
其他题名: Automatic generation of virtual bio-active compounds
作者: 陈海峰 ; 荔建锋 ; 姚建华 ; 袁身刚 ; 郑崇直
通讯作者: 袁身刚
刊名: 化学学报
发表日期: 2000-01-01
卷: 58, 期:5, 页:529-532
收录类别: SCI
部门归属: 中国科学院上海有机化学研究所计算机化学与化学信息研究室
摘要: 虚拟活性化合物的自动生成是从药效团和预先设定的结构碎片出发,通过碎片选择、碎片组装和柔性构象搜索来获得虚拟活性结构.经过对HIV—1蛋白酶抑制剂药效团进行虚拟活性化合物生成,得到了16个虚拟活性化合物,通过构象分析发现生成的化合物满足药效团的限制条件.说明这一方法能够有效的生成虚拟活性结构,与药效团检索结果对比发现生成的虚拟活性结构新颖易于合成.
英文摘要: The described automatic generation of virtual bio active compounds starts from phannacophore and selected fragments. The generation process consists of three stages: selection of fragments, assemblage of fragments and conformation flexible searching. This method is demonstrated by an example that sixteen virtual bio active compounds were generated starting finm IIIV 1 pmtease inhibitors pharmacophore in this work. The results of conformation analysis showed that the phamiacophore is contained in the favorite confomiers of the generated structure. It was showed that this method could generate virtual bio active structure effectively. In comparing of the results from 3D structure searching, the generated structures have novel structural features and they are easier to be synthesized.
语种: 中文
内容类型: 期刊论文
URI标识: http://ir.sioc.ac.cn/handle/331003/20549
Appears in Collections:计算机化学与化学信息学研究室_期刊论文

Files in This Item: Download All
File Name/ File Size Content Type Version Access License
2000274.pdf(213KB)----开放获取--View Download

Recommended Citation:
陈海峰,荔建锋,姚建华,等. 虚拟活性化合物的自动生成[J]. 化学学报,2000,58(5):529-532.
Service
Recommend this item
Sava as my favorate item
Show this item's statistics
Export Endnote File
Google Scholar
Similar articles in Google Scholar
[陈海峰]'s Articles
[荔建锋]'s Articles
[姚建华]'s Articles
CSDL cross search
Similar articles in CSDL Cross Search
[陈海峰]‘s Articles
[荔建锋]‘s Articles
[姚建华]‘s Articles
Related Copyright Policies
Null
Social Bookmarking
Add to CiteULike Add to Connotea Add to Del.icio.us Add to Digg Add to Reddit
文件名: 2000274.pdf
格式: Adobe PDF
此文件暂不支持浏览
所有评论 (0)
暂无评论
 
评注功能仅针对注册用户开放,请您登录
您对该条目有什么异议,请填写以下表单,管理员会尽快联系您。
内 容:
Email:  *
单位:
验证码:   刷新
您在IR的使用过程中有什么好的想法或者建议可以反馈给我们。
标 题:
 *
内 容:
Email:  *
验证码:   刷新

Items in IR are protected by copyright, with all rights reserved, unless otherwise indicated.

 

 

Valid XHTML 1.0!
Powered by CSpace