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用于药物化学的R基团取代数据库。

R-group replacement database for medicinal chemistry.

作者信息

Takeuchi Kosuke, Kunimoto Ryo, Bajorath Jürgen

机构信息

Department of Life Science Informatics, B-IT, LIMES Program Unit Chemical Biology & Medicinal Chemistry, Rheinische Friedrich-Wilhelms-Universität, Friedrich-Hirzebruch-Allee 6, Bonn, D-53113, Germany.

出版信息

Future Sci OA. 2021 Jun 30;7(8):FSO742. doi: 10.2144/fsoa-2021-0062. eCollection 2021 Sep.

DOI:10.2144/fsoa-2021-0062
PMID:34295541
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC8288244/
Abstract

AIM

Generation of an R-group replacement system for compound optimization in medicinal chemistry.

MATERIALS & METHODS: From bioactive compounds, analogue series (ASs) were systematically extracted and from these ASs, all R-groups were isolated and further analyzed.

EXEMPLARY RESULTS & DATA: From more than 17,000 ASs, more than 50,000 unique R-groups were isolated. For the 500 most frequently used R-groups, preferred replacements were identified and organized in hierarchies. All original data and an R-group replacement database are made available in an open access deposition.

LIMITATIONS & NEXT STEPS: The searchable database has no limitations and can easily be modified using the source data we provide. The next step will be applying this R-group resource in practical medicinal chemistry projects as decision support.

摘要

目的

生成一种用于药物化学中化合物优化的R基团替换系统。

材料与方法

从生物活性化合物中系统地提取类似物系列（ASs），并从这些ASs中分离出所有R基团并进行进一步分析。

示例性结果与数据

从17000多个ASs中分离出50000多个独特的R基团。对于500个最常用的R基团，确定了优选的替换基团并进行了层次结构排列。所有原始数据和一个R基团替换数据库可通过开放获取存档获得。

局限性与下一步计划

可搜索数据库没有限制，并且可以使用我们提供的源数据轻松修改。下一步将把这个R基团资源应用于实际的药物化学项目中作为决策支持。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3c94/8288244/e3bc70e9e8a5/fsoa-07-742-g4.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3c94/8288244/c4282c992bdc/fsoa-07-742-g1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3c94/8288244/aeaffa13a207/fsoa-07-742-g2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3c94/8288244/93311ec59928/fsoa-07-742-g3.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3c94/8288244/e3bc70e9e8a5/fsoa-07-742-g4.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3c94/8288244/c4282c992bdc/fsoa-07-742-g1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3c94/8288244/aeaffa13a207/fsoa-07-742-g2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3c94/8288244/93311ec59928/fsoa-07-742-g3.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3c94/8288244/e3bc70e9e8a5/fsoa-07-742-g4.jpg

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本文引用的文献

1
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2
The Most Common Functional Groups in Bioactive Molecules and How Their Popularity Has Evolved over Time.生物活性分子中最常见的功能基团及其随时间的演变趋势。
J Med Chem. 2020 Aug 13;63(15):8408-8418. doi: 10.1021/acs.jmedchem.0c00754. Epub 2020 Jul 29.
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Systematic Extraction of Analogue Series from Large Compound Collections Using a New Computational Compound-Core Relationship Method.
引入一种具有化学直观性的核心取代基指纹，旨在探索有效相似度搜索和机器学习的结构要求。
Molecules. 2022 Apr 4;27(7):2331. doi: 10.3390/molecules27072331.
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Automatic Identification of Analogue Series from Large Compound Data Sets: Methods and Applications.自动识别大型化合物数据集的类似物系列：方法与应用。
Molecules. 2021 Aug 31;26(17):5291. doi: 10.3390/molecules26175291.
使用一种新的计算化合物-核心关系方法从大型化合物库中系统提取类似物系列
ACS Omega. 2019 Jan 14;4(1):1027-1032. doi: 10.1021/acsomega.8b03390. eCollection 2019 Jan 31.
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An algorithm to identify functional groups in organic molecules.一种识别有机分子中官能团的算法。
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Computational Exploration of Molecular Scaffolds in Medicinal Chemistry.药物化学中分子骨架的计算探索
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Synopsis of some recent tactical application of bioisosteres in drug design.生物电子等排体在药物设计中近期一些战术应用概述。
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Privileged scaffolds for library design and drug discovery.优先支架用于文库设计和药物发现。
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