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学科主题: 计算机化学与化学信息学
题名: Virtual screening and rational drug design method using structure generation system based on 3D-QSAR and docking
其他题名: 应用基于3D--QSAR和对接的结构生成系统进行差拟筛选和合理药物设计的方法
作者: Chen HF(陈海峰) ; Dong XC(董喜成) ; Ceng BS(曾宝珊) ; Gao K(高坤) ; Yuan SG(袁身刚) ; A. Panaye ; J. P. Doucet ; Fan BT(范波涛)
通讯作者: 袁身刚 ; 范波涛
刊名: SAR QSAR Environ. Res.
发表日期: 2003
卷: 14, 期:4, 页:251-264
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; 兰州大学; 巴黎第七大学
英文摘要: An efficient virtual and rational drug design method is presented It combines virtual bioactive compound generation with 3D-QSAR model and docking using this method, it is possible to generate a lot of highly diverse molecules and find vitrual active lead compounds. The method was validated by the study of a set of anti-tumor drugs. With the constraints of pharmacophore obtanined by DISCO implemented in SYBYL 6.8,97 virtual bioactive compounds were generated, and their anti-tumor activities were predicted by CoMFA. Eight structures with high activity were selected and screened by the 3D-QSAR model. The most active generated structure was further investigated by modifying its structure in order to increase the activity. A comparative docking study with telomeric receptor was carried out, and the results showed that the generated structures could form more stable complexes with receptor than the reference compound selected from experimental data. This investigation showed that the proposed method was feasible way for rational drug design with high screening effciency.
语种: 英语
相关网址: 查看原文
WOS记录号: WOS:000184812400002
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内容类型: 期刊论文
URI标识: http://ir.sioc.ac.cn/handle/331003/20599
Appears in Collections:计算机化学与化学信息学研究室_期刊论文

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Recommended Citation:
Chen HF,Dong XC,Ceng BS,et al. Virtual screening and rational drug design method using structure generation system based on 3D-QSAR and docking[J]. SAR QSAR Environ. Res.,2003,14(4):251-264.
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