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药物化学新分子骨架的计算设计，第二部分：基于类似物系列的骨架的推广

Computational design of new molecular scaffolds for medicinal chemistry, part II: generalization of analog series-based scaffolds.

作者信息

Dimova Dilyana, Stumpfe Dagmar, Bajorath Jürgen

机构信息

Department of Life Science Informatics, B-IT, LIMES Program Unit Chemical Biology & Medicinal Chemistry, Rheinische Friedrich-Wilhelms-Universität, Dahlmannstr. 2, D-53113 Bonn, Germany.

出版信息

Future Sci OA. 2017 Nov 30;4(2):FSO267. doi: 10.4155/fsoa-2017-0102. eCollection 2018 Feb.

DOI:10.4155/fsoa-2017-0102
PMID:29379641
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC5778380/
Abstract

AIM

Extending and generalizing the computational concept of analog series-based (ASB) scaffolds.

MATERIALS & METHODS: Methodological modifications were introduced to further increase the coverage of analog series (ASs) and compounds by ASB scaffolds. From bioactive compounds, ASs were systematically extracted and second-generation ASB scaffolds isolated.

RESULTS

More than 20,000 second-generation ASB scaffolds with single or multiple substitution sites were extracted from active compounds, achieving more than 90% coverage of ASs.

CONCLUSION

Generalization of the ASB scaffold approach has yielded a large knowledge base of scaffold-capturing compound series and target information.

摘要

目的

扩展并概括基于模拟系列（ASB）支架的计算概念。

材料与方法

引入方法学改进措施，以进一步提高ASB支架对模拟系列（ASs）和化合物的覆盖范围。从生物活性化合物中系统提取ASs，并分离出第二代ASB支架。

结果

从活性化合物中提取了20000多个具有单个或多个取代位点的第二代ASB支架，实现了对ASs超过90%的覆盖。

结论

ASB支架方法的推广产生了一个关于支架捕获化合物系列和靶点信息的大型知识库。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/54b2/5778380/8fe5ff19535a/fsoa-04-267-g4a.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/54b2/5778380/e85c4793a933/fsoa-04-267-g1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/54b2/5778380/fd628b861eda/fsoa-04-267-g2a.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/54b2/5778380/0ad71d579a6d/fsoa-04-267-g3a.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/54b2/5778380/8fe5ff19535a/fsoa-04-267-g4a.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/54b2/5778380/e85c4793a933/fsoa-04-267-g1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/54b2/5778380/fd628b861eda/fsoa-04-267-g2a.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/54b2/5778380/0ad71d579a6d/fsoa-04-267-g3a.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/54b2/5778380/8fe5ff19535a/fsoa-04-267-g4a.jpg

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2
Analog series-based scaffolds: computational design and exploration of a new type of molecular scaffolds for medicinal chemistry.基于类似物系列的支架：用于药物化学的新型分子支架的计算设计与探索
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3
Computational Method for the Systematic Identification of Analog Series and Key Compounds Representing Series and Their Biological Activity Profiles.
基于X射线结构鉴定对不同家族靶点具有活性的化合物并生成多靶点配体设计模板
ACS Omega. 2018 Jan 31;3(1):106-111. doi: 10.1021/acsomega.7b01849. Epub 2018 Jan 5.
4
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用于系统鉴定模拟系列以及代表系列的关键化合物及其生物活性谱的计算方法。
J Med Chem. 2016 Aug 25;59(16):7667-76. doi: 10.1021/acs.jmedchem.6b00906. Epub 2016 Aug 8.
4
Computational Exploration of Molecular Scaffolds in Medicinal Chemistry.药物化学中分子骨架的计算探索
J Med Chem. 2016 May 12;59(9):4062-76. doi: 10.1021/acs.jmedchem.5b01746. Epub 2016 Feb 3.
5
MMP-Cliffs: systematic identification of activity cliffs on the basis of matched molecular pairs.MMP-Cliffs：基于匹配分子对的活性 cliffs 的系统识别。
J Chem Inf Model. 2012 May 25;52(5):1138-45. doi: 10.1021/ci3001138. Epub 2012 Apr 17.
6
ChEMBL: a large-scale bioactivity database for drug discovery.ChEMBL：用于药物发现的大型生物活性数据库。
Nucleic Acids Res. 2012 Jan;40(Database issue):D1100-7. doi: 10.1093/nar/gkr777. Epub 2011 Sep 23.
7
Lessons learned from molecular scaffold analysis.从分子支架分析中吸取的经验教训。
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8
Local structural changes, global data views: graphical substructure-activity relationship trailing.局部结构变化，全局数据视图：图形子结构-活性关系追踪。
J Med Chem. 2011 Apr 28;54(8):2944-51. doi: 10.1021/jm200026b. Epub 2011 Mar 28.
9
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J Chem Inf Comput Sci. 1998 May-Jun;38(3):511-22. doi: 10.1021/ci970429i.
10
The properties of known drugs. 1. Molecular frameworks.已知药物的特性。1. 分子框架。
J Med Chem. 1996 Jul 19;39(15):2887-93. doi: 10.1021/jm9602928.