定量构效关系

综述了三维定量构效关系研究的最新进展以及受体作用位点模型方法在3D－QSAR中的应用。

The recent progress of the 3D QSAR research and the applications of the method of receptor site model in 3D QSAR research have been reviewed .

综述通过计算机模拟方法进行基于结构的HIV1整合酶抑制剂设计，内容包括基于配体（如药效团）和基于靶向（如对接）的设计方法以及三维定量构效关系研究。

The structure based design of HIV 1 integrase inhibitors by computer modeling approach was reviewed , including ligand based ( e.g. pharmacophore ), target based ( e.g. dock ) methods and 3D QSAR studies .

喹诺酮类N1位定量构效关系研究

Study on the Quantitative Structure-activity Relationship of N_1 Position of Quinolone

一类新型N型钙通道阻滞剂的比较定量构效关系研究

Comparative QSAR Study on a Novel Class of N-type Calcium Channel Blocks

有机物临界压缩因子Zc的估算链烷烃的偏心因子和临界压缩因子定量构效关系

Quantitative structure-property relationship of eccentric factor and critical compressibility factor of chain alkanes

2-羟基-1，4-萘醌光系统II抑制剂和三唑杀菌剂环境定量构效关系研究

Environmental Quantitative Structure-Activity Relationship Studies on 2-Hydroxy-1,4-Naphthoquinones as Inhibitors of PSII and Triazole Fungicides

光系统II抑制剂三维定量构效关系模型

3D QSAR Model of Photosystem II Inhibitors

选择岭回归参数k值的改进方法及其在农药定量构效关系中的应用

An Improved k-value Selection Method in Ridge Regression and Its Application to Quantitative Structure - Activity Relationships of Herbicides

二肽肽酶IV抑制剂的三维定量构效关系研究

Quantitative Structure-activity Relationship of Dipeptidyl Peptidase IV Inhibitors

目的研究碳青霉烯类化合物的定量构效关系（QSAR），并进行新的碳青霉烯类化合物的分子设计。

Objective To study the quantitative structure-activity relationship ( QSAR ) of carbapenems and the design of new compounds .

~（99）Tc~m标记N3O3-Schiff碱类配合物的定量构效关系研究

QSAR study of ~ ( 99 ) tc ~ m labelled n_3o_3-schiff base complexes

5-HT重摄取抑制剂的三维定量构效关系研究

Studies on the Three Dimensional Quantitative Structure-activity Relationship of Serotonin Reuptake Inhibitors

应用定量构效关系（QSARs）预测有机化学品的理化参数

Application of qsar_s for prediction of physicochemical parameters of organic chemicals

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

底泥中苯取代化合物的定量构效关系（QSAR）研究

Study on Quantitative Structure-activity Relationship ( QSAR ) of Aromatics in Sediment

目的：研究青藤碱衍生物镇痛抗炎作用的定量构效关系（QSAR）。

Objective : Study the analgesic and anti-inflammatory QSAR of sinomenine 's derivatives .

对氨基苯甲酸酯类的紫外吸收性能的定量构效关系Ⅰ.化合物的合成及其PPP法量子化学计算

Quantitative Structure-Activity Relationship to the UV Absorbing of p-Aminobenzoates ⅰ . Synthesis of Compounds and PPP Quantum-Chemical Calculation

多巴胺D2受体抑制剂定量构效关系的研究

QSAR studies on dopamine D2 receptor inhibitors

目的在计算机模拟mRNA二级结构与定量构效关系分析的基础上优化反义药物设计。

AIM To optimize the antisense drug design based on the methods of secondary structure prediction of target mRNA by computer and the quantitative structure activity relationship analysis .

HLA-A2限制性CTL表位肽定量构效关系研究

Quantitative Structure-Activity Relationship Study on the HLA-A2 Restricted CTL Epitope

该方法为建立定量构效关系（QSAR）模型奠定了生物学检测基础。

The method established the biological foundation for building quantitative structure-activity relationship ( QSAR ) model .

目的：从电子水平上探讨具有抗肿瘤活性的核苷酸还原酶抑制剂的定量构效关系（QSAR）。

Purpose : To study the QSAR of the ribonucleotide reductase inhibitors on the electron level .

分子树拓扑指数与羧酸化合物pKa值的定量构效关系

The Quantitative Structure-Property Relationships Between the Topological Indices of Molecular Tree and pK_a Values of Carboxylic Acids

目的研究了CTL表位与MHC分子结合的定量构效关系模型。

Objective To study the model of the quantitative structure-activity relationship ( QSAR ) CTL epitopes binding to MHC molecule .

根据受体学说，进行定量构效关系（QSAR）研究，建立了QSAR方程。

According to the acceptor theory , the quantitative structure-activity relationship was studied and the QSAR equation was established .

结论所建立的定量构效关系模型能有效的进行碳青霉烯类化合物的MIC值的预测和化合物筛选，为碳青霉烯类抗生素新药开发提供新的参考和思路。

Conclusion Results showed that the proposed QSAR model could be applied for the prediction of MIC and the screening of new compounds .

HMG-CoA还原酶阻滞剂的多维多元定量构效关系

Multidimensional Multivariate Quantitative Structure-Activity Relationships of HMG-CoA Reductase Inhibitors

方法使用三维定量构效关系（3DQSAR）&比较分子场分析（CoMFA）方法进行构效关系研究。

Method Comparative molecular field analysis ( CoMFA ), a three dimensional quantitative structure-activity relationship ( 3D-QSAR ) method was applied to the study .

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 ) .

以人早幼粒白血病细胞HL&60测定了（Ⅴ）的抗癌活性。定量构效关系研究表明，（Ⅴ）的抗癌活性与6-取代基的立体参数（MR）呈负相关关系。

The antitumor activity of (ⅴ) was tested by using the human promyelocytic leukemia cell line HL-60.The quantitative structure-activity relationship studies showed that the activity negatively correlated with the molecular refractivity ( MR , stands for steric parameter ) Of 6-substituents .