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Correlation between Molecular Structures and Relative Electrophoretic Mobility in Capillary Electrophoresis:Alkylpyridines

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Chinese Journal of Chemistry 2003年第10期21卷 1247-1251页

作者：姚小军范波涛 DOUCET J.P. panaye A. 刘满仓张瑞生胡之德 Université Paris 7-Denis Diderot Department of Chemistry

The quantitative relationship between relative electrophoretic mobility in capillary electrophoresis for a series of 31 closely related alkylpyridines and their molecular structures was studied by using CODESSA. According to the t test on the results, we found that the three most important descriptors affecting the mobility are the relative number of rings ( NR ), Min e n attraction for a C—N bond ( MEN ) and average complementary information index (ACIC) . With these structure descriptors a good three parameter linear model was developed to correlate the mobility of these compounds with their structures. This model can not only correctly predict the migration behavior of these compounds, but also find the structural factors which are responsible for the migration behavior of these compounds, thus can help to explain the separation mechanism of these compounds. The method used in this work can also be extended to the mobility structure relationship research of other compounds.

关键词： HPCE mobility QSPR alkylpyridine

基于分子对接的苯丙素甙(PPGs)类化合物的虚拟筛选和合理设计

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化学学报 2002年第10期60卷 1860-1866页

作者：陈海峰高坤范波涛袁身刚贾忠建郑荣梁 panaye A DOUCET J.P 中国科学院上海有机化学研究所计算机化学开放实验室上海200032 兰州大学化学化工学院应用有机国家重点实验室兰州730000 巴黎第七大学ITODYS研究所兰州大学生命科学院生物物理实验室兰州730000

采用虚拟化合物生成法对抗肿瘤的苯丙素甙 (PPGs)类化合物进行了配体受体对接研究 .以三种不同的骨架结构为基础分别生成了五十个虚拟苯丙素甙 (PPGs)类化合物 ,并将它们与端粒DNA受体进行分子对接 ,分析已知结构的对接结果 ,通过虚拟... 详细信息

采用虚拟化合物生成法对抗肿瘤的苯丙素甙 (PPGs)类化合物进行了配体受体对接研究 .以三种不同的骨架结构为基础分别生成了五十个虚拟苯丙素甙 (PPGs)类化合物 ,并将它们与端粒DNA受体进行分子对接 ,分析已知结构的对接结果 ,通过虚拟筛选的方法得到了一批与受体相互作用能较高并且复合物能量较低的新的有潜力的活性化合物 .该方法可以弥补分子对接研究中 ,只能计算药物与受体的相互作用 ,无法有效设计新化合物的不足 .

关键词：虚拟筛选虚拟化合物生成苯丙素甙分子对接抗肿瘤药物药物设计药物筛选

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反应知识的层次模型

计算机与应用化学 1999年第1期16卷 49-53页

作者：王可袁身刚范波涛郑崇直中国科学院上海有机化学研究所中国科学院计算机化学开放实验室法国巴黎第七大学拓扑及系统动力学研究所

为在开发计算机辅助合成路线设计系统的过程中能有效地利用已知反应知识，我们提出以反应中心为核心，逐步扩展的反应层次模型来描述反应知识。本文首先简要介绍了反应知识的层次模型，再给出了反应层次模型中的基本概念的定义并以一个... 详细信息

为在开发计算机辅助合成路线设计系统的过程中能有效地利用已知反应知识，我们提出以反应中心为核心，逐步扩展的反应层次模型来描述反应知识。本文首先简要介绍了反应知识的层次模型，再给出了反应层次模型中的基本概念的定义并以一个示例反应加以说明，最后对其进行了讨论，说明了目前的不足并提出了今后改进的方向。

关键词：知识库反应知识有机合成化学合成中线设计

Virtual Screening and Structure Generation Applied to Drug Design

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合成化学 2004年第Z1期12卷 14-14页

作者： FAN B.T. A. panaye J-P. DOUCET ITODYS CNRS UMR7086 Université Paris 7-Denis Diderot 1 rue Guy de la Brosse 75005 ParisFranceITODYS CNRS UMR7086 Université Paris 7-Denis Diderot 1 rue Guy de la Brosse 75005 ParisFranceITODYS CNRS UMR7086 Université Paris 7-Denis Diderot 1 rue Guy de la Brosse 75005 ParisFrance

The methods of computer-aided drug design can be divided into two categories according to whether or not the structures of receptors are known1, corresponding to two principal strategies:(1) searching the bio-active ligands against virtual combinatorial libraries and calculating the affinity energy between ligand and receptor by docking ; (2) QSAR and 3D-structure data-mining.3D-QSAR method is now applied widely to drug discovery, but this method is generally limited to refine the structures of known bio-active compounds. During the process of drug design, we have usually the prejudice that certain groups or structural fragments will play or not important roles on the activity. This will sometimes be misleading, and prevent us from obtaining expected *** method of generating firstly diverse structures, then screening out the promising structures by means of a computational method or QSAR model, is an efficient way for drug discovery. We developed an efficient virtual and rational drag design method. It combines virtual bioactive compound generation using genetic algorithms with 3D-QSAR model and docking. Using this method can generate a lot of highly diverse molecules and find virtual active lead compounds. The method was validated by the study on a set of anti-tumor drugs, colchicine analogs2. With the constraints of pharmacophore obtained determined by DISCO, 97 virtual bioactive compounds were generated,and their anti-tumor activities were predicted by CoMFA. 8 structures with high activity were selected and screened by 3D-QSAR model. The most active generated structure was further investigated by modifying its structure in order to increase the activity (see fig.1). This drug design method could also avoid the conflict between the insufficiency of active structures and the great quantity of compounds needed for high-throughput screening. This method has been also applied to anti-HIV drug *** have developed equally another approach of virtual screen

关键词： Drug design Structure generation 3D-QSAR Docking Virtual screening

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三维分子结构检索系统的结构索引与匹配

计算机与应用化学 1999年第2期16卷 97-100页

作者：姚建华袁身刚陈海峰郑崇直杨铄范波涛中国科学院上海有机化学研究所中国科学院计算机化学开放实验室法国巴黎第七大学拓扑及系统动力学研究所

介绍了三维分子结构检索系统的结构索引与匹配，应用位筛成功地实现了三维结构数据的索引，可以快速得到候选结构，然后使用原子－原子匹配算法获得精确的命中结构。

关键词：结构索引三维分子结构分子结构检索系统