Natural product (NP) databases are crucial tools in computer-aided drug design (CADD). Over the past decade, there has been a worldwide effort to assemble information regarding natural products (NPs) isolated and characterized in certain geographical regions. In 2023, it was published LANaPDB, and to our knowledge, this is the first attempt to gather and standardize all the NP databases of Latin America. Herein, we present and analyze in detail the contents of an updated version of LANaPDB, which includes 619 newly added compounds from Colombia, Costa Rica, and Mexico. The present version of LANaPDB has a total of 13 578 compounds, coming from ten databases of seven Latin American countries. A chemoinformatic characterization of LANaPDB was carried out, which includes the structural classification of the compounds, calculation of six physicochemical properties of pharmaceutical interest, and visualization of the chemical space by employing and comparing two different fingerprints (MACCS keys (166-bit) and Morgan2 (2048-bit)). Furthermore, additional analyses were made, and valuable information not included in the first version of LANaPDB was added, which includes structural diversity, molecular complexity, synthetic feasibility, commercial availability, and reported and predicted biological activity. In addition, the LANaPDB compounds were cross-referenced to two of the largest public chemical compound databases annotated with biological activity: ChEMBL and PubChem.

中文翻译：

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拉丁美洲天然产物数据库 （LANaPDB）：最新情况


天然产物 （NP） 数据库是计算机辅助药物设计 （CADD） 中的重要工具。在过去十年中，全世界都在努力收集有关在某些地理区域分离和表征的天然产物 （NP） 的信息。2023 年，它发布了 LANaPDB，据我们所知，这是收集和标准化拉丁美洲所有 NP 数据库的第一次尝试。在本文中，我们详细介绍和分析了 LANaPDB 更新版本的内容，其中包括来自哥伦比亚、哥斯达黎加和墨西哥的 619 种新添加化合物。当前版本的 LANaPDB 共有 13 578 种化合物，来自 7 个拉丁美洲国家的 10 个数据库。对 LANaPDB 进行了化学信息学表征，其中包括化合物的结构分类、药物目标的六种物理化学性质的计算，以及通过使用和比较两种不同的指纹（MACCS 密钥（166 位）和 Morgan2（2048 位））来可视化化学空间。此外，还进行了额外的分析，并添加了 LANaPDB 第一版中未包含的有价值的信息，其中包括结构多样性、分子复杂性、合成可行性、商业可用性以及报告和预测的生物活性。此外，LANaPDB 化合物还交叉引用了两个最大的公共化合物数据库，并带有生物活性注释：ChEMBL 和 PubChem。