Quantitative structure activity relationship studies of aryl heterocycle-based thrombin inhibitors.

Deswal S; Roy N

首页> 外文期刊>European Journal of Medicinal Chemistry: Chimie Therapeutique >Quantitative structure activity relationship studies of aryl heterocycle-based thrombin inhibitors.

【24h】

Quantitative structure activity relationship studies of aryl heterocycle-based thrombin inhibitors.

机译：基于芳基杂环的凝血酶抑制剂的定量结构活性关系研究。

获取原文

获取原文并翻译 | 示例

掌桥外文数据库（机构版） >>

开具论文收录证明 >>

文献代查 >>

页面导航

摘要
著录项
相似文献
相关主题

摘要

A quantitative structure activity relationship (QSAR) analysis has been performed on a data set of 42 aryl heterocycle-based thrombin inhibitors. Several types of descriptors including topological, spatial, thermodynamic, information content and E-state indices were used to derive a quantitative relationship between the anti thrombin activity and structural properties. Genetic algorithm based genetic function approximation method of variable selection was used to generate the model. Best model was developed when number of descriptors in the equation was set to five. Highly statistically significant model was obtained with atom type logP descriptors, logP and Shadow_YZ. The model is not only able to predict the activity of new compounds but also explained the important regions in the molecules in a quantitative manner.

机译：已对42种基于芳基杂环的凝血酶抑制剂的数据集进行了定量结构活性关系（QSAR）分析。几种类型的描述符（包括拓扑，空间，热力学，信息含量和E状态指数）用于得出抗凝血酶活性与结构特性之间的定量关系。使用基于遗传算法的变量选择遗传函数逼近方法生成模型。当方程中的描述符数量设为5时，将开发出最佳模型。使用原子类型logP描述符logP和Shadow_YZ获得了具有高度统计意义的模型。该模型不仅能够预测新化合物的活性，而且可以定量地解释分子中的重要区域。

著录项

来源
《European Journal of Medicinal Chemistry: Chimie Therapeutique》 |2006年第11期|共8页
作者
Deswal S; Roy N;
展开▼
作者单位

展开▼
收录信息
原文格式 PDF
正文语种 eng
中图分类医药、卫生;劳动卫生;
关键词
Thrombin; Models; inhibitors; Structure-Activity Relationship; Quantitative; 凝血酶; 构效关系;

机译：Thrombin;Models;inhibitors;Structure-Activity Relationship;Quantitative;凝血酶;构效关系;

相似文献

外文文献
中文文献
专利

1. Quantitative structure activity relationship studies of aryl heterocycle-based thrombin inhibitors. [J] . Deswal S, Roy N European Journal of Medicinal Chemistry: Chimie Therapeutique . 2006,第11期

机译：基于芳基杂环的凝血酶抑制剂的定量结构活性关系研究。
2. Quantitative structure-activity relationship (QSAR) of aryl alkenyl amides/imines for bacterial efflux pump inhibitors. [J] . Nargotra A, Koul S, Sharma S, European Journal of Medicinal Chemistry: Chimie Therapeutique . 2009,第1期

机译：细菌外排泵抑制剂的芳基烯基酰胺/亚胺的定量构效关系（QSAR）。
3. 4-Aryl-4-oxo-N-phenyl-2-aminylbutyramides as acetyl- and butyrylcholinesterase inhibitors. Preparation, anticholinesterase activity, docking study, and 3D structure-activity relationship based on molecular interaction fields. [J] . Vitorovic Todorovic MD, Juranic IO, Mandic L Bioorganic and medicinal chemistry . 2010,第3期

机译：4-芳基-4-氧代-N-苯基-2-氨基丁胺作为乙酰基和丁酰胆碱酯酶抑制剂。基于分子相互作用的制备，抗胆碱酯酶活性，对接研究和3D结构 - 活性关系。
4. Quantitative structure-activity relationship studies on 1-aryl-tetrahydroisoquinoline analogs as active anti-HIV agents [C] . Ke-xian Chen, Hai-ying Xie, Zu-guang Li, 第四届国际分子模拟与信息技术应用学术会议（The 4th International Conference of Molecular Simulations and Applied Informatics Technologies）论文集 . 2008

机译：1-芳基-四氢异喹啉类似物作为抗HIV活性剂的定量构效关系研究
5. I. Comparison of translesion bypass of guanine-N2 monoadducts of mitomycin C and guanine -N7 monoadducts of 2,7-diaminomitosene by T7 exo-, Klenow exo-, eta and Klenow exo+ DNA polymerases. II. Structure-based design, synthesis, structure-conformation and structure -activity relationships studies of D-Phe-Pro-D-Arg-P1'-CONH2 tetrapeptides with inhibitory activity for thrombin. [D] . Clement, Cristina C. 2006

机译：I.通过T7 exo-，Klenow exo-，eta和Klenow exo + DNA聚合酶比较丝裂霉素C的鸟嘌呤-N2单加合物和2,7-二氨基光油的鸟嘌呤-N7单加合物的跨病变旁路。二。具有凝血酶抑制活性的D-Phe-Pro-D-Arg-P1'-CONH2四肽的基于结构的设计，合成，结构构象和结构-活性关系研究。
6. Cytotoxic Activity and Three-Dimensional Quantitative Structure Activity Relationship of 2-Aryl-18-naphthyridin-4-ones [O] . Yong Jin Kim, Eun Ae Kim, Mi Lyang Chung, 2009

机译：2-芳基-18-萘啶-4-酮的细胞毒性活性与三维定量结构活性关系
7. Design of new potent and selective secretory phospholipase A2 inhibitors. 6 - Synthesis, structure-activity relationships and molecular modelling of 1-substituted-4-[4,5-dihydro-1,2,4-(4H)-oxadiazol-5-one-3-yl(methyl)]-functionalized aryl piperazin/one/dione derivatives [O] . Meddad-Belhabich, Nadia, Aoun, Darina, Djimdé, Atimé, 2010

机译：新的有效和选择性分泌型磷脂酶A2抑制剂的设计。 6-功能化的1-取代-4- [4,5-二氢-1,2,4-（4H）-恶二唑-5-一-3-基（甲基）]的合成，构效关系和分子模型芳基哌嗪/一/二酮衍生物

Quantitative structure activity relationship studies of aryl heterocycle-based thrombin inhibitors.

摘要

著录项

相似文献

相关主题

期刊订阅