Purpose: To study the QSAR of the ribonucleotide reductase inhibitors on the electron level.
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）。
The QSAR-ANN model has been used to predict the bio-toxicity of 23 substituted benzene chemicals.
将模型用于23种取代苯类有机物的生物毒性预测，结果满意。
Based on this QSAR study, 4 new compounds with high antibacterial activity had been theoretically designed.
根据QSAR研究结果设计了4个活性较高的喹啉衍生物。
Fuzzy neural networks was used to extract "IF - THEN" rules, and applied in QSAR. The result is satisfactory.
使用模糊神经网络提取易于理解的“IF-THEN”模糊规则，并用于亚苄丙二腈类衍生物活性的预测，结果较好。
Quantitative structure activity relationship (QSAR) plays an obvious role in the study and use of toxicology.
定量构效关系在毒理学的研究和实践中发挥着重要的作用。
In the first chapter of the paper, a review of QSAR and docking methods, progress and applications is presented.
本论文的第一章主要对定量构效关系和分子对接研究方法、进展及其应用等进行了综述。
In the first part of the paper, a review of QSAR on its studying methods, progress and applications is presented.
本论文的第一章主要对定量构效关系研究方法、进展及其应用等进行了综述。
New benzimidazole molecules with excellent corrosion inhibition properties were designed by 3d-qsar contour maps.
通过3d - QSAR等势图设计出了几种具有较好缓蚀性能的苯并咪唑化合物。
The method established the biological foundation for building quantitative structure-activity relationship (QSAR) model.
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。
Objective To study the quantitative structure-activity relationship (QSAR) of carbapenems and the design of new compounds.
目的研究碳青霉烯类化合物的定量构效关系(Q SAR)，并进行新的碳青霉烯类化合物的分子设计。
Objective To study the model of the quantitative structure-activity relationship (QSAR) CTL epitopes binding to MHC molecule.
目的研究了CTL表位与MHC分子结合的定量构效关系模型。
QSAR is a method of predicting CTL epitopes, which will indicate the relationship between structure and activity of CTL epitopes.
QSAR是一种CTL表位预测方法，它能反映出CTL表位结构与活性的关系。
According to the acceptor theory, the quantitative structure-activity relationship was studied and the QSAR equation was established.
根据受体学说，进行定量构效关系(QSAR)研究，建立了QSAR方程。
Three QSAR methods are used from this study should be very helpful in studying the relationship between the bioactivity and structure.
三种QSAR方法的结合对于研究该类抑制的活性与结构之间的关系是很有帮助的。
In addition, the activity mechanism of phenylsulfonyl cycloalkane carboxylates was also investigated based on the relevant QSAR models.
根据所得QSAR 模型对苯砜基羧酸酯类化合物的的活性机理进行探讨。
The advancement of QSAR study for environmental pollutants is introduced, and advantages and disadvantages of every model are discussed.
介绍了环境污染物定量构效关系模型研究进展，并探讨了各种模型的优缺点。
The third chapter was devoted to the study of quantitative structure-activity relationship(QSAR) for indazolyl ureas as TRPV1 antagonists.
第三章致力于吲唑脲类辣椒素受体（TRPV1）通道拮抗剂的定量构效关系（QSAR）研究。
The QSAR model was built with the multiple linear step regression method, and it was tested for the stability with other sample compounds.
采用多元逐步回归法建立了揭示模型线性关系的QSAR模型，对模型进行稳定性检验，并采用样本集外的化合物对所建立的QSAR模型进行预测；
The application of chromatographic parameters in QSAR give rise to a new field, namely, quantitative retention-activity relationship (QRAR).
色谱参数在QSAR中的应用开辟了一个新的领域，即定量保留活性关系(QRAR)。
The quantitative structure-activity relationship (QSAR) models were developed for the toxicity by using the molecular connectivity index method.
选用分子连接性指数法对毒性数据进行定量结构活性关系(QSAR)研究。
AIM: To construct 3d QSAR models of drugs passing through the blood brain barrier (BBB), that provide a theoretical basis for molecular drug design.
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。
Study on quantitative structure-activity relationship (QSAR) of nitro aromatic compounds would be helpful in researching for nitro aromatic activity.
基于定量结构-活性相关(QSAR)研究硝基苯类化合物的性质具有重要意义。
Then, using another tautomer(2H-indazole form), all of the above processes were repeated to investigate the effect of tautomerism upon the QSAR modelling.
其后，对所有化合物采用另一异构形式重复上述过程，以探讨互变异构对QSAR建模的影响。
The derived QSAR models further validate the binding model of sulfonylurea compounds and AHAS, and provide a very useful tool in the next virtual screening.
得到的QSAR模型进一步验证了复合物中磺酰脲化合物与酶的连接模式，并为下一步的虚拟筛选提供了一个非常有用的工具。
In this paper, Eigen Value Analysis, a 3-dimensional quantitative structure activity relationship (3-d QSAR) method, was employed to study antioxidant SAAR.
在本文中，我们采用了一种新的三维定量构效关系研究方法——本征值方法对抗氧化剂的构效关系进行了研究。
The results show that the combination of QSAR and PCA can successfully evaluate and predict the integrated toxicities of combination of nitroaromatic compounds.
结果表明，QSAR与PC A方法的结合可以成功地评价和预测硝基芳烃的综合毒性。
Using comparative molecular field analysis (CoMFA), a 3D-QSAR model of anticarcinogenicity (inhibiting the induction of ODC) for a series of retinoids was established.
使用比较分子场分析法建立了维甲类化合物抗致癌活性的三维构效关系模型。
Structural description is a key step in the QSAR studies. Whether the structural descriptors can reflect the structural variations determines the success of QSAR studies.
分子结构表征是定量构效关系研究的一个关键环节，结构描述子能否反映分子与生物活性相关的结构信息，决定了定量构效关系研究的成败。
Structural description is a key step in the QSAR studies. Whether the structural descriptors can reflect the structural variations determines the success of QSAR studies.
分子结构表征是定量构效关系研究的一个关键环节，结构描述子能否反映分子与生物活性相关的结构信息，决定了定量构效关系研究的成败。
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