Successful generation of structural information for fragment-based drug discovery

Oster Linda; Tapani Sofia; Xue Yafeng; Kack Helena

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Successful generation of structural information for fragment-based drug discovery

机译：成功生成基于碎片的药物发现的结构信息

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Fragment-based drug discovery relies upon structural information for efficient compound progression, yet it is often challenging to generate structures with bound fragments. A summary of recent literature reveals that a wide repertoire of experimental procedures is employed to generate ligand-bound crystal structures successfully. We share in-house experience from setting up and executing fragment crystallography in a project that resulted in 55 complex structures. The ligands span five orders of magnitude in affinity and the resulting structures are made available to be of use, for example, for development of computational methods. Analysis of the results revealed that ligand properties such as potency, ligand efficiency (LE) and, to some degree, c log P influence the success of complex structure generation.

机译：基于片段的药物发现依赖于结构性信息以获得有效的复合进展，但它通常是挑战，产生具有结合片段的结构。最近的文献概述揭示了采用广泛的实验过程的曲目，以成功地产生配体结合的晶体结构。我们在项目中分享内部体验，并在项目中执行片段晶体学，导致55个复杂结构。配体跨度跨度跨度在亲和力中的五个数量级，并且所得到的结构可用于例如用于开发计算方法的使用。结果表明，配体性质如效力，配体效率（LE）和某种程度，C LOG P影响复杂结构产生的成功。

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《Drug discovery today》 |2015年第9期|共8页
作者
Oster Linda; Tapani Sofia; Xue Yafeng; Kack Helena;
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作者单位

AstraZeneca R&

D Innovat Med Discovery Sci Struct &

Biophys Molndal Sweden;

AstraZeneca R&

D Innovat Med Discovery Sci Disovery Stat Molndal Sweden;

AstraZeneca R&

D Innovat Med Discovery Sci Struct &

Biophys Molndal Sweden;

AstraZeneca R&

D Innovat Med Discovery Sci Struct &

Biophys Molndal Sweden;

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原文格式 PDF
正文语种 eng
中图分类药学;
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专利

1. Successful generation of structural information for fragment-based drug discovery [J] . Oster Linda, Tapani Sofia, Xue Yafeng, Drug discovery today . 2015,第9期

机译：成功生成基于片段的药物发现的结构信息
2. Successful generation of structural information for fragment-based drug discovery [J] . Linda Oster, Sofia Tapani, Yafeng Xue Helena Kack Drug discovery today . 2015,第5a12期

机译：成功生成基于碎片的药物发现的结构信息
3. Successful generation of structural information for fragment-based drug discovery [J] . Linda Oster, Sofia Tapani, Yafeng Xue, Drug discovery today . 2015,第2期

机译：成功生成基于碎片的药物发现的结构信息
4. Discovery of Novel α-Amylase Inhibitors as Type Two Diabetes Mellitus Therapy through Fragment-Based Drug Design [C] . Muhammad Fauzi Hidayat, Eka Gunarti Ningsih, Ahmad Husein Alkaff International Conference on Science and Technology . 2020

机译：通过碎片的药物设计发现新型α-淀粉酶抑制剂作为两种糖尿病疗法
5. The ATCUN Motif as a Paramagnetic Beacon in Fragment-based Drug Discovery [D] . Van Reet, Jacob. 2020

机译：ATCUN主题作为基于碎片的药物发现中的顺磁灯泡
6. Generation of Quality Hit Matter for Successful Drug Discovery Projects [O] . Jóhannes Reynisson 2019

机译：为成功的药物发现项目生成高质量的命题材料
7. Generation of Polar Semi-Saturated Bicyclic Pyrazoles for Fragment-Based Drug-Discovery Campaigns. [O] . Nicola Luise, Paul G. Wyatt 2018

机译：基于片段的药物发现活动的极性半饱和双环吡唑的产生。

Successful generation of structural information for fragment-based drug discovery

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