DIFACQUIM Research Group, Department of Pharmacy, School of Chemistry, Universidad Nacional Autónoma de México, Avenida Universidad 3000, Mexico City, 04510, Mexico.
Institute of Pharmaceutical and Medicinal Chemistry, Westfälische Wilhelms-Universität Münster, 48149, Münster, Germany.
Mol Inform. 2024 Jul;43(7):e202400052. doi: 10.1002/minf.202400052. Epub 2024 Jun 21.
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.
天然产物化合物数据库在药物发现和开发项目中起着至关重要的作用，并在其他领域（如食品化学研究、生态学和代谢组学）产生影响。最近，我们汇集了来自六个国家的研究人员的努力，共同创建了拉丁美洲天然产物数据库（LANaPDB）的第一个版本，以构建一个具有丰富生物多样性的地理区域内的公共和代表性天然产物文库。本工作旨在对 LANaPDB 的更新版本和构成 LANaPDB 的十个独立化合物数据库的天然产物相似性进行比较和广泛的分析。将拉丁美洲化合物数据库的天然产物相似性概况与公共领域中其他主要天然产物数据库以及一组已批准用于临床的小分子药物的概况进行对比。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生物信息学度量。这项研究的结果将引起全球从事天然产物数据库的关注，不仅在拉丁美洲，而且在全球范围内。
