计算机辅助药物设计

由于近年来技术的不断进步，计算化学和计算机辅助药物设计（ComputerAidedDrugDesign，CADD）作为自动化平台，能够对疾病治疗过程的限制因素提供快速追踪。

The recent advances in technologies , namely automated platform , computational chemistry and computer aided drug design ( CADD ), are now offering a fast track to some limiting factors of therapeutic discovery as well .

分子运动仿真是计算机辅助药物设计（CADD）的重要研究内容之一。

Molecular kinetic simulation is one of the important studies of computer aided drug design ( CADD ) .

计算机辅助药物设计（Computer-aidedDrugDesign，CADD），已成为现代药物研究与开发的一个重要方法和工具。

Nowadays , Computer-Aided Drug Design ( CADD ) has become an important method in new drug research and development .

方法和结果用计算机辅助药物设计专家系统（Apex3D）软件模拟并构建药效基团模型和三维构效关系（3DQSAR）方程。

METHODS AND RESULTS Three dimensional quantitative structure activity relationship ( 3D QSAR ) model was constructed by Apex 3D .

结论：该方法能提高计算机辅助药物设计中Hansch分析的效果。

Conclusion : The method can enhance the efficacy of Hansch analysis in computer-aided drug design .

方法利用O2计算机辅助药物设计工作站，设计并合成新阿奇霉素衍生物，用抗乙肝病毒药物筛选模型进行了药理活性研究。

METHODS New derivatives of azithromycin were designed on O 2 computer-aided workstation and synthesized through two paths , anti-HBV ( hepatits B viral ) reagent screening model was used to carry out pharmacological research .

计算机辅助药物设计（CADD）涉及化学、生物学、计算机科学、信息学、数学和物理学等领域，是一门新兴的、快速发展的边缘学科。

Computer aid drug design ( CADD ) is a rapid developing frontier branches of science involving Chemistry , Biology , Computer Science , Informatics , Mathematics and Physics .

虚拟筛选是计算机辅助药物设计（CADD）中最重要的组成部分，在先导化合物的发现和优化过程中占有重要的地位。

Virtual screening ( VS ) is an important component of Computer-aided Drug Design ( CADD ) and plays an essential role in the process of lead finding and lead optimization .

计算机辅助药物设计在新药研究中的应用

The Application of the Computer Aided Drug Design in New Drugs

基于结构的计算机辅助药物设计方法学与应用研究

Recent Advances in Computational Structure-based Drug Design : Methodologies and Applications

计算机辅助药物设计中的多维定量构效关系模型化方法

Modeling Techniques of Multidimensional Quantitative Structure-Activity Relationship in Computer-Aided Drug Design

药物小分子合成；计算机辅助药物设计；化学生物学。

Structure-based drug molecule design and organic synthesis ; Chemical biology .

计算机辅助药物设计在病毒酶抑制剂开发中的应用

Application of Computer-Aided Drug Design in the Development of Virus Enzyme Inhibitors

计算机辅助药物设计中用于建模的计算方法研究进展

The Development of Research on Calculation Methods Used in the Model-Creation of Computer-Aided Drug Design

方法：计算机辅助药物设计的分子对接方法。

METHODS : Docking algorithm of computer aided molecular design as described in this paper .

计算机辅助药物设计研究

Research about Computer Aided Drug Design

在计算机辅助药物设计中，基于结构的药物虚拟筛选已经被证明是非常有效的方法。

In the field of computational drug design , the structure-based virtual screening has been widely applied .

尤其是在环境毒理学评价以及计算机辅助药物设计领域定量构效关系研究引起了人们越来越多的注意，并得到了广泛的应用。

Especially in environmental toxicology evaluation and computer-aided drug design , QSAR is gaining popularity and wide applications .

计算机辅助药物设计方法对糖结合蛋白，丝氨酸/苏氨酸蛋白磷酸酶抑制剂和辣椒素的研究

The Research of Some Carbohydrate Binding Protein and Ser / Thr Protein Phosphatase Using Computer Aided Drug Design Method

计算机辅助药物设计尤其是虚拟筛选等技术的发展在很大程度上提高了药物发现的效率。

The development of computer-aided drug design technologies especially virtual screening has greatly improved the efficiency of drug discovery .

结论：计算机辅助药物设计有助于获得体外药效优于ISIS3521的反义药物。

CONCLUSION : Computer aided design was helpful to obtain S-ODN with better in vitro effect than current positive drug .

药物分子及功能配合物的量子化学研究药物小分子合成；计算机辅助药物设计；化学生物学。

The Quantum Chemistry Study of the Drug Molecules and the Functional Coordination Compounds ; Structure-based drug molecule design and organic synthesis ; Chemical biology .

我们基于计算机辅助药物设计方法设计出了一系列的尼古丁类似物，合成策略以简单的脂肪醛为原料。

This project was based on the computer-assisted drug designing method to design a series of nicotine analogues . The synthesis work started from aliphatic aldehydes .

本文结合近年来若干成功应用实例，综述活性位点分析、数据库搜寻、全新药物设计、配体打分函数等计算机辅助药物设计技术的研究新进展

In this review , recent advances in the area of computer aided drug design , such as active site analysis , database searching , de novo drug design and ligand scoring functions are discussed combined with some recent successful applications

随着计算化学和信息学技术的不断完善，计算机辅助药物设计呈现了越来越多的新方法和新手段，这些方法和手段缩短了药物发现的时间，减少了药物发现投入的人力和财力。

With the improvement of computational chemistry and informational technique , there have existed more and more new computational methods . These methods shorten the duration of discovery of new medicines and decrease the manpower and financial sources of searching new medicines .

尽管计算机辅助药物设计技术、基于分子碎片的药物分子发现技术及高通量药物筛选方法被成功应用于药物研发过程，但近年来国际市场上市的新药数量却不断减少。

Although computer-aided drug design , drug molecules ' discovery based on molecular fragments , high-throughput drug screening methods have been successfully used in drug discovery and development process , but the number of new drugs in international markets have shown a downward trend in recent years .

本课题尝试应用计算机辅助药物分子设计方法为寻找新型的选择性5-HT再摄取抑制剂提供指导。

In order to search for new selective inhibitors of the 5-HT , the computer-aided drug design ( CADD ) technology was applied .

定量构效关系（QSAR），分子对接和分子动力学是计算机辅助药物分子设计的重要手段。

Quantitative structure-activity relationship ( QSAR ), molecular docking and molecular dynamics are important tools of computer-aided drug design ( CADD ) .

计算机辅助药物分子设计（CADD）已经成为药物设计的常规方法，其大大加快了药物设计和开发的效率。

The computer aided drug design ( CADD ) has become the conventional method for drug design and greatly accelerate efficiency of drug development .

主要是模拟ProteinA与IgG间的相互作用，将计算机辅助药物分子设计与异位合成方法相结合，合成ProteinA仿生分子，并利用亲和色谱技术评价其选择性及其与IgG等蛋白间的相互作用力。

In this paper , a new technology for synthesizing biomimetic ligands will be studied . At the base of simulating the interaction between protein A and IgG , a novel biomimetic ligand of protein A was screened and synthesized by the combination of molecular docking and exsitu-synthesizing .