法国快报:基于gtm的chiioth国家化学空间分析。

IF 2.8 4区 医学 Q3 CHEMISTRY, MEDICINAL
Polina Oleneva, Yuliana Zabolotna, Dragos Horvath, Gilles Marcou, Fanny Bonachera, Alexandre Varnek
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引用次数: 0

摘要

为了分析法国国家化合物文库(chiioth Nationale, CN)的筛选和生物学相关化合物,将该文库与锌库和ChEMBL进行了比较。这包括化学空间覆盖、物理化学性质和Bemis-Murcko (BM)支架种群的研究。鉴定了5个以上的CN-unique支架(相对于锌和ChEMBL集合)。生成地形图(GTMs)包含这些库并用于比较复合种群。应用分层GTM(«缩放»)生成不同分辨率级别的地图集合,从全局概览到单个结构的精确映射。相应的地图被添加到ChemSpace Atlas网站上。在组合化学背景下的合成可达性分析表明,只有29.7%的CN化合物可以用市售的构建块完全合成。
本文章由计算机程序翻译,如有差异,请以英文原文为准。

French dispatch: GTM-based analysis of the Chimiothèque Nationale Chemical Space.

French dispatch: GTM-based analysis of the Chimiothèque Nationale Chemical Space.

In order to analyze the Chimiothèque Nationale (CN) - The French National Compound Library - in the context of screening and biologically relevant compounds, the library was compared with ZINC in-stock collection and ChEMBL. This includes the study of chemical space coverage, physicochemical properties and Bemis-Murcko (BM) scaffold populations. More than 5 K CN-unique scaffolds (relative to ZINC and ChEMBL collections) were identified. Generative Topographic Maps (GTMs) accommodating those libraries were generated and used to compare the compound populations. Hierarchical GTM («zooming») was applied to generate an ensemble of maps at various resolution levels, from global overview to precise mapping of individual structures. The respective maps were added to the ChemSpace Atlas website. The analysis of synthetic accessibility in the context of combinatorial chemistry showed that only 29,7 % of CN compounds can be fully synthesized using commercially available building blocks.

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来源期刊
Molecular Informatics
Molecular Informatics CHEMISTRY, MEDICINAL-MATHEMATICAL & COMPUTATIONAL BIOLOGY
CiteScore
7.30
自引率
2.80%
发文量
70
审稿时长
3 months
期刊介绍: Molecular Informatics is a peer-reviewed, international forum for publication of high-quality, interdisciplinary research on all molecular aspects of bio/cheminformatics and computer-assisted molecular design. Molecular Informatics succeeded QSAR & Combinatorial Science in 2010. Molecular Informatics presents methodological innovations that will lead to a deeper understanding of ligand-receptor interactions, macromolecular complexes, molecular networks, design concepts and processes that demonstrate how ideas and design concepts lead to molecules with a desired structure or function, preferably including experimental validation. The journal''s scope includes but is not limited to the fields of drug discovery and chemical biology, protein and nucleic acid engineering and design, the design of nanomolecular structures, strategies for modeling of macromolecular assemblies, molecular networks and systems, pharmaco- and chemogenomics, computer-assisted screening strategies, as well as novel technologies for the de novo design of biologically active molecules. As a unique feature Molecular Informatics publishes so-called "Methods Corner" review-type articles which feature important technological concepts and advances within the scope of the journal.
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