实测算例表明，这些程序能够有效地用于药物分子设计。
Docking results show these programs can be applied in drug molecular design efficiently.
合理进行药物分子设计的前提是对药物—靶分子作用机制有深入的了解。
The rational drug design is based on the detailed knowledge of the action mechanism.
这些结果可能为药物分子设计和相关酶的结构分析提供了某些信息和思路。
These results may provide valuable information and thinking on the drug molecular design and related enzymic structure analysis.
目的：建立药物透过血脑屏障的三维构效模型，为药物分子设计提供理论依据。
AIM: To construct 3d QSAR models of drugs passing through the blood brain barrier (BBB), that provide a theoretical basis for molecular drug design.
计算机辅助药物分子设计近年来已成为新药创制的重要手段。 基于结构的合理药物分子设计则是多学科交互融合和渗透的体现。
Computer-aided molecular design (CAMD) is now an uprising subject in medicinal chemistry among which structure-based rational drug design is attracting more and more attention.
不管是为了制造新药物还是太阳能板，我们不断地奋力设计、建造复杂的新分子。
Whether for a new drug or solar cell, we constantly strive to design and build intricate new molecules.
用药物靶子的三维结构作为起点进行新药分子的系统化设计。
The systematic design of new drug molecules using the three-dimensional structure of the drug target as a starting point.
例如，最近和即将出现的抗癌药物中，有很大是定制设计的生物分子。
For instance, many of the recent and upcoming anticancer drugs are custom-designed biological molecules.
Lapatinib是一种分子药物市场蓬勃发展的产品——被设计用来靶向治疗与疾病相关的特定的蛋白质分子。
Lapatinib is a product of the growing field of molecular medicine-the design of drugs to attack specific protein molecules associated with particular diseases.
“这些口袋结构可以被塑造成适合一定的细胞特征，”Shih说，“这样就可以用来设计针对单一类型细胞的药物传输或诊断分子。”
Those pockets could be molded to fit specific cellular features, said Shih, allowing for the design of drug-delivering or diagnostic molecules targeted at a single type of cell.
合理化药物设计利用靶分子和其结合分子的高分辩率结构。
Rational drug design (also known as structure-based drug design) uses the high-resolution (atomic) structure of the target molecule, and of molecules that bind to it.
以镜像方式对称的分子通常会具有不同的性质，于是研究人员利用这种“手性（chirality，译注：指分子的左/右手螺旋性质）”来设计新药物。
Molecules often come in mirror images that can have different properties, and researchers take advantage of this "chirality" to design new drugs.
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.
设计药物的研制，必将建立在以疾病过程中受损的分子途径为主要目标的基因组方法基础上。
The development of designer drugs will be based on a genomic approach to targeting molecular pathways that are disrupted in disease.
研究蛋白质与相应配体分子复合物的结构及配体与蛋白质的相互作用对阐明蛋白质的结构、功能、作用机制和药物设计具有重要的指导意义。
The complex structure of protein and its ligand is important for clarifying the function and action mechanisms of protein and useful for drug design.
该研究为进一步理解磺酰脲类的分子结构、药物活性并设计新的分子提供了帮助和指导。
This study will provide assistance and guidance to further understand molecular structure of sulfonylurea and its herbicidal activity and to design new compounds.
新的候选药物的一个重要的里程碑，因为它们是第一个分子都被设计法对基因控制老化过程。
The new drug candidates represent a significant milestone because they are the first molecules that have been designed to act on genes that control the aging process.
查询得到的分子可以直接在北京大学药物设计系统(PKUDDS)中进行三维结构的显示和分析。
The obtained molecules can be transferred in to the Peking University Drug Design System (PKUDDS) for molecular visualization and analyses.
其次，针对HM发病机制中的关键致病基因、蛋白质或细胞膜抗原分子等，可以设计新型靶向抗体等药物。
Secondly, based on the key disease-associated genes, proteins, and cell surface antigen molecules in the pathogenesis of HM, new anti-HM drugs such as target antibody can be designed.
对大分子前药的设计与合成，载体、活性药物和连接基的选择进行了论述。
The design and synthesis of macromolecular prodrugs, choice of polymer carrier, active drug and linker are introduced.
综述了喜树碱及其衍生物的小分子、大分子和轭合物前药的研究进展，为新型喜树碱前药的合理药物设计提供一定参考。
The recent progress in low molecular, high molecular and couplet prodrugs of CPTs was reviewed in classified manner, provide a reference for the design of prodrugs of CPTs.
探讨微球制剂的载药、释药机制，为处方设计和水溶性小分子药物微球制剂的开发提供指导。
The aim of the paper is to provide helpful Suggestions for the formula design and development of microspheres loaded with small molecular and water soluble drugs.
拉姆·布瑞斯博士说，这一发现为设计新的治疗药物提供了分子骨架摸板。
The findings, Lambris says, provide a molecular scaffold for designing novel drug therapeutics.
现对化学基因组学研究的典型方法，以及对基于药物作用靶标的分子设计的影响作一介绍。
This article introduces the typical methods of chemogenomics research and its effect on molecular designing in view of target.
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.
例如，科学家能够开发一种预防BAD被抑制的药物，或者他们用这些发现来检验当前设计来用于阻止其中一种分子如磷酸肌醇3 -激酶发挥效应的药品。
For example, scientists could develop a drug to prevent BAD from being inhibited. Or, they could use the findings to test current drugs designed to block the effects of PI3K, one of the molecules.
模拟抑制剂与靶标分子的结合作用是计算机辅助药物设计的关键部分。
Modeling interaction between inhibitor and target molecule is a key step in CADD.
文章讨论了在新药物发现与设计中化学分子数据库的结构、设计和应用软件的开发。
This paper discusses the structure, design and software development of molecular multimedia databases for drug discovery.
通过基于分子结构的药物设计与高效筛选技术，以及免疫疗法的研究进展，已有若干药物可有效的治疗丙肝。
By employing a combination of structure-based drug design and high-throughput screening approaches, several useful compounds for treating HCV infections have been successfully introduced.
通过基于分子结构的药物设计与高效筛选技术，以及免疫疗法的研究进展，已有若干药物可有效的治疗丙肝。
By employing a combination of structure-based drug design and high-throughput screening approaches, several useful compounds for treating HCV infections have been successfully introduced.
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