Abstract：
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.
摘要：
天然产物的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，并在其他领域具有影响。比如食品化学研究，生态学和代谢组学。最近,我们汇集了拉丁美洲天然产品数据库（LANaPDB）的第一个版本，这是来自六个国家的研究人员的集体努力，目的是在具有大量生物多样性的地理区域整合一个公共和代表性的天然产品图书馆。本工作旨在对LANaPDB的更新版本和构成LANaPDB一部分的单独的十个化合物数据库的天然产品相似度进行比较和广泛的分析。拉丁美洲化合物数据库的天然产物相似度概况与公共领域的其他主要天然产物数据库和一组批准用于临床的小分子药物的概况形成对比。作为广泛表征的一部分，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从事天然产物数据库的全球社区的关注，不仅在拉丁美洲，而且在世界各地。
