更新和剖析拉丁美洲化合物库的天然产品相似性

IF 2.8 4区 医学 Q3 CHEMISTRY, MEDICINAL Molecular Informatics Pub Date : 2024-06-21 DOI:10.1002/minf.202400052
Alejandro Gómez‐García, Ann‐Kathrin Prinz, Daniel A. Acuña Jiménez, William J. Zamora, Haruna L. Barazorda‐Ccahuana, Miguel Á. Chávez‐Fumagalli, Marilia Valli, Adriano D. Andricopulo, Vanderlan da S. Bolzani, Dionisio A. Olmedo, Pablo N. Solís, Marvin J. Núñez, Johny R. Rodríguez Pérez, Hoover A. Valencia Sánchez, Héctor F. Cortés Hernández, Oscar M. Mosquera Martinez, Oliver Koch, José L. Medina‐Franco
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引用次数: 0

摘要

天然产品化合物数据库在药物发现和开发项目中发挥着至关重要的作用,对食品化学研究、生态学和代谢组学等其他领域也有影响。最近,我们建立了拉丁美洲天然产物数据库(LANaPDB)的第一个版本,这是来自六个国家的研究人员共同努力的成果,目的是在生物多样性丰富的地理区域建立一个具有代表性的公共天然产物库。本工作旨在对更新版 LANaPDB 和构成 LANaPDB 一部分的十个化合物数据库的天然产品相似性进行广泛的比较分析。拉美化合物数据库的天然产品相似性特征与公共领域的其他主要天然产品数据库和一组已批准用于临床的小分子药物的特征进行了对比。作为广泛特征描述的一部分,我们采用了几种天然产物相似性的化学信息学指标。这项研究的结果将引起全球从事天然产品数据库研究的各界人士的关注,不仅在拉丁美洲,而且在全世界。
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Updating and profiling the natural product‐likeness of Latin American compound libraries
Compound databases of natural products play a crucial role in drug discovery and development projects and have implications in other areas, such as food chemical research, ecology and metabolomics. Recently, we put together the first version of the Latin American Natural Product database (LANaPDB) as a collective effort of researchers from six countries to ensemble a public and representative library of natural products in a geographical region with a large biodiversity. The present work aims to conduct a comparative and extensive profiling of the natural product‐likeness of an updated version of LANaPDB and the individual ten compound databases that form part of LANaPDB. The natural product‐likeness profile of the Latin American compound databases is contrasted with the profile of other major natural product databases in the public domain and a set of small‐molecule drugs approved for clinical use. As part of the extensive characterization, we employed several chemoinformatics metrics of natural product likeness. The results of this study will capture the attention of the global community engaged in natural product databases, not only in Latin America but across the world.
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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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