3D-QSAR with the aid of pharmacophore search and docking-based alignments for farnesyltransferase inhibitors.

Vaidya M; Weigt M; Wiese M

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3D-QSAR with the aid of pharmacophore search and docking-based alignments for farnesyltransferase inhibitors.

机译：3D-QSAR借助药效基团搜索和法尼基转移酶抑制剂的基于对接的比对。

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Farnesyltransferase is a potential drug target for treating various types of cancers. Three-dimensional quantitative structure-activity relationships (3D-QSAR) for a series of farnesyltransferase inhibitors were investigated using comparative molecular field analysis (CoMFA) and comparative molecular similarity indices analysis (CoMSIA) techniques. Pharmacophore search and molecular docking methods were used for construction of the molecular alignments. While the 3D-QSAR models were created for a training set of 33 compounds, their external predictivity was proven using a test set of 12 compounds. The results provided a comprehensive insight into the relationship between the structural features and the activities of farnesyltransferase inhibitors. This investigation will facilitate optimization of the design of new potential farnesyltransferase inhibitors.

机译：法尼基转移酶是治疗各种类型癌症的潜在药物靶标。使用比较分子场分析（CoMFA）和比较分子相似性指数分析（CoMSIA）技术研究了一系列法尼基转移酶抑制剂的三维定量构效关系（3D-QSAR）。药理学搜索和分子对接方法用于构建分子比对。虽然为33种化合物的训练集创建了3D-QSAR模型，但使用12种化合物的测试集证明了它们的外部可预测性。结果提供了对法尼基转移酶抑制剂的结构特征和活性之间的关系的全面了解。这项研究将有助于优化新的潜在法呢基转移酶抑制剂的设计。

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《European Journal of Medicinal Chemistry: Chimie Therapeutique》 |2009年第10期|共13页
作者
Vaidya M; Weigt M; Wiese M;
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正文语种 eng
中图分类医药、卫生;劳动卫生;
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1. 3D-QSAR with the aid of pharmacophore search and docking-based alignments for farnesyltransferase inhibitors. [J] . Vaidya M, Weigt M, Wiese M European Journal of Medicinal Chemistry: Chimie Therapeutique . 2009,第10期

机译：3D-QSAR借助药效基团搜索和法尼基转移酶抑制剂的基于对接的比对。
2. In silico studies of diarylpyridine derivatives as novel HIV-1 NNRTIs using docking-based 3D-QSAR, molecular dynamics, and pharmacophore modeling approaches [J] . Wan Youlan, Tian Yafeng, Wang Wenjie, RSC Advances . 2018,第71期

机译：在二氧化胺研究中的二芳基吡啶衍生物作为新型HIV-1 NNRTIS使用基于对接的3D QSAR，分子动力学和药物模型方法
3. In silico studies of diarylpyridine derivatives as novel HIV-1 NNRTIs using docking-based 3D-QSAR, molecular dynamics, and pharmacophore modeling approaches [J] . Youlan Wan, Yafeng Tian, Wenjie Wang, RSC Advances . 2018,第71期

机译：使用基于对接的3D-QSAR，分子动力学和药效团建模方法对二芳基吡啶衍生物作为新型HIV-1 NNRTI进行计算机研究
4. In silico ligand-based (LB) and docking-based (DB) 3D-QSAR study of potent Chk2 inhibitors [C] . F. A. Pasha, M. Muddassar, So Ha Lee, Frontiers in the Convergence of Bioscience and Information Technologies . 2007

机译：在基于硅配体的（LB）和基于对接的（DB）3D-QSAR研究的有效的CHK2抑制剂
5. Computer aided design of selective cytochrome P450 inhibitors. [D] . Verras, Andreas. 2005

机译：选择性细胞色素P450抑制剂的计算机辅助设计。
6. AutoGPA: An Automated 3D-QSAR Method Based on Pharmacophore Alignment and Grid Potential Analysis [O] . Naoyuki Asakawa, Seiichi Kobayashi, Junichi Goto, 2012

机译：AutoGPA：一种基于药效团排列和网格电势分析的自动3D-QSAR方法
7. An Integrated Pharmacophore/Docking/3D-QSAR Approach to Screening a Large Library of Products in Search of Future Botulinum Neurotoxin A Inhibitors [O] . Davide Gentile, Giuseppe Floresta, Vincenzo Patamia, 2020

机译：一种综合的药片/对接/ 3D-QSAR方法来筛选大型产品库，寻找未来的肉毒杆菌神经毒素A抑制剂
8. Navigation and Alignment Aids Concept of Operations and Supplemental Design Information. [R] . Kelly, S. M., Cryan, S. P. 2016

机译：导航和对齐辅助操作概念和补充设计信息。

3D-QSAR with the aid of pharmacophore search and docking-based alignments for farnesyltransferase inhibitors.

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