分子对接

腺苷A1受体的同源模拟和分子对接研究

Homology Modeling and Molecular Docking on A1 adenosine Receptor

多巴胺D1样受体的同源模建与分子对接模拟研究

Homology Modeling and Molecular Docking Simulation on Dopamine D1-Like Receptor

用分子对接的方法，对利迪链菌素的抗HIV蛋白酶活性进行了研究。

The HIV protease - inhibiting activity of streptolydigin was studied using docking methodology .

用分子对接方法预测HIV-1整合酶与金精三羧酸抑制剂的相互作用

Prediction of the Interaction of HIV-1 Integrase and Inhibitor Aurintricarboxylic Acid Using Docking

目的通过分子对接方法筛选表位改造后的高亲和力CTL表位。

Objective To screen high-affinity peptide analogs of CTL epitopes by molecular docking .

酪氨酸蛋白磷酸酯酶1B抑制剂的分子对接和三维定量构效关系研究

Molecular Docking and 3D-QSAR Studies on Protein Tyrosine Phosphatase 1B Inhibitors

本文采用同源模建和分子对接模拟的方法对人多巴胺D1样受体进行研究。

Homology modeling and molecular docking simulation are used to study the human dopamine D1-like receptor in this article .

雌激素β受体喹啉类配体的分子对接及3D-QSAR研究

Molecular Docking and 3D-QSAR Research of Quinoline Derivatives as Estrogen Receptor β Ligands

基于分子对接的6-萘甲基取代HEPT类HIV-1逆转录酶抑制剂构效关系研究

Structure-activity Relationship Studies on 6-Naphthylmethyl Substituted HEPT Derivatives as Non-nucleoside Reverse Transcriptase Inhibitors Based on Molecular Docking

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 ) .

Thermusthermophilus木糖异构酶与木糖醇的分子对接及模型分析

Molecular Docking of Xylitol and Xylose Isomerase from Thermus thermophilus and Model Analysis

3D-QSAR和分子对接研究吲哚咔唑类细胞周期蛋白激酶抑制剂的选择性

3D-QSAR and Molecular Docking Study on Selectivity of Indolocarbazole Series as Cyclin-Dependent Kinase Inhibitors

Sulfonylurea类ALS/AHAS抑制剂作用方式的分子对接研究和新抑制剂的虚拟筛选

Docking Study on the Binding Modes of Sulfonylurea Analogues to ALS / AHAS and Virtual Screen of Novel Inhibitors

脒类KARI酶抑制剂的分子对接和3D-QSAR研究

Molecular Docking and 3D-QSAR Research of Amidines of KARI Inhibitor

第三章对吲哚乙酸类醛糖还原酶抑制剂进行了3D-QSAR和分子对接研究。

The 3rd chapter , 3D-QSAR and molecular docking studies on indoleacetic aldose reductase inhibitors .

用分子对接方法研究了一系列芳香二酮酸类抑制剂与HIV-1整合酶的识别及相互作用。

The recognitions and interactions of a series of aryl diketoacid ( ADK ) inhibitors with HIV-1 integrase ( IN ) were studied via molecular docking method .

分子对接结果表明奥沙利铂与人血清白蛋白残基的结合部位位于人血清白蛋白ILA区。

The result of molecular docking showed that oxaliplatin bind to residues located in subdomain IIA of HSA .

采用分子对接软件discoverystudio2.1并基于几何结构算法（geometry-based）得到两个蛋白空穴中空穴（320.125？3）为最佳的结合位点。

Using molecular docking software Discovery Studio 2.1 and algorithm based on geometry ( geometry-based ) are two protein cavity hole ( 320.125 ? 3 ) binding sites for the best .

乙酰胆碱酯酶抑制剂Corydaline的分子对接与开环衍生物的虚拟筛选

Molecular Docking of the Acetylcholinesterase Inhibitor Corydaline and Virtual Screening of Open Ring Derivatives

采用荧光、共振瑞利散射、圆二色等光谱方法和原子力显微镜（AFM）以及分子对接技术，研究了金丝桃苷与人血清白蛋白（HSA）的相互作用。

The binding effect of hyperoside on human serum albumin ( HSA ) was studied by fluorescence , resonance light scattering , CD spectroscopy and atomic force microscopy ( AFM ), as well as molecule docking .

文章着重综述了基于PGC1基因及蛋白结构基础的分子对接、组蛋白乙酰化、RNA加工等分子机制的研究现状，并初步探讨了其与代谢综合征发生的应用展望。

This review especially focuses on the recent progress in the molecular docking , histone acetylation , RNA processing based on the structure of PGC-1 gene and amino acid sequence .

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

Virtual Screening and Rational Design of Phenylpropanoid Glycosides Analogues Based on Molecular Docking

通过ECD二级结构的分析、在线B细胞表位预测和分子对接技术最后选定了4个候选肽，联合泛DR辅助T细胞表位（pan-DRepitope，PADRE）合成融合肽段。

Four candidate peptides were selected after analysis of secondary structure of ECD , online prediction of B cell epitope and molecular docking . The four B cell peptides were in tandem with Pan DR epitope ( PADRE ) to enhance their immunogenicity .

使用TopomerSearch结合分子对接方法对ZINC数据库进行虚拟筛选获得一系列具有高活性和高选择性的潜在抑制剂分子。

It provided theoretical basis for designing new high activity and high selectivity molecules . ( 3 ) Topomer Search combined with molecular docking method were used for virtual screening , and a series of potential inhibitors with high selectivity and high selectivity were obtained .

利用分子对接技术预测金丝桃苷与HSA的作用区域位于HSA亚结构域IIA，预测结果与位点竞争实验结果吻合。

The interaction between hyperoside and HSA was predicted using the molecular docking method : hyperoside might locate in the subdomain IIA ( Site I ) of HSA , which coincides with the results of displacement experiment of the site markers . 4 .

方法以化合物ZZ122为例，应用分子对接方法模拟化合物与环氧化酶1（COX1）和环氧化酶2（COX2）的作用。

METHODS The interactions of the compound ZZ 122 with cyclooxygenase 1 ( COX 1 ) and cyclooxygenase 2 ( COX 2 ) were modeled by docking method .

分子对接与核磁共振方法筛选人双特异性磷酸酶VHR抑制剂的研究固体核磁共振研究正丙胺插层α-磷酸锆主客体相互作用

Identification of Inhibitor of Human Dual-specific Phosphatase , VHR , by Computer-aided and NMR-based Screening ; Studies on the Interactions between the Guest and Host Molecules in the Intercalated α - Zirconium Phosphate with Solid-State NMR

利用三个常用的分子对接验证数据集，我们证明了用SVRR模型得到的分子打分能够更好的识别与晶体构象接近的配体&蛋白结合构象。

Based on three well-established datasets for docking evaluation , we showed that scores produced by our SVRR model could identify predicted ligand-protein binding conformations that are closer to the crystal ones .

分子对接结果显示配体分子绝大部分处于受体的疏水区域，周围有较多体积较大的氨基酸形成空间位阻，限制配体分子与受体结合，配体分子能与Ala398、Arg387间形成氢键。

DOCK result shows that a majority of the ligand is in the hydrophobic region and there are some bulk amino acids around the ligand . Ligands can form hydrogen bond with Ala398 、 Arg387 in receptor .

用分子对接方法，将目标化合物晶体结构对接到靶酶酵母AHAS的活性位点，发现对接完毕目标化合物的构象与复合物晶体中的磺酰脲分子构象接近，并得到了合理的生物活性预测值。

Molecular docking was used to dock the crystal structure of the title compound to the active site of yeast AHAS . It was found that the resulting conformation was similar to sulfonylurea herbicide in complex with AHAS and the biological activity was predicted reasonably well by the program .