Diallo Bakary N'tji, Glenister Michael, Musyoka Thommas M, Lobb Kevin, Tastan Bishop Özlem
Research Unit in Bioinformatics (RUBi), Department of Biochemistry and Microbiology, Rhodes University, Makhanda/Grahamstown, 6140, South Africa.
Department of Chemistry, Rhodes University, Makhanda/Grahamstown, 6140, South Africa.
J Cheminform. 2021 May 5;13(1):37. doi: 10.1186/s13321-021-00514-2.
South African Natural Compounds Database (SANCDB; https://sancdb.rubi.ru.ac.za/ ) is the sole and a fully referenced database of natural chemical compounds of South African biodiversity. It is freely available, and since its inception in 2015, the database has become an important resource to several studies. Its content has been: used as training data for machine learning models; incorporated to larger databases; and utilized in drug discovery studies for hit identifications.
Here, we report the updated version of SANCDB. The new version includes 412 additional compounds that have been reported since 2015, giving a total of 1012 compounds in the database. Further, although natural products (NPs) are an important source of unique scaffolds, they have a major drawback due to their complex structure resulting in low synthetic feasibility in the laboratory. With this in mind, SANCDB is, now, updated to provide direct links to commercially available analogs from two major chemical databases namely Mcule and MolPort. To our knowledge, this feature is not available in other NP databases. Additionally, for easier access to information by users, the database and website interface were updated. The compounds are now downloadable in many different chemical formats.
The drug discovery process relies heavily on NPs due to their unique chemical organization. This has inspired the establishment of numerous NP chemical databases. With the emergence of newer chemoinformatic technologies, existing chemical databases require constant updates to facilitate information accessibility and integration by users. Besides increasing the NPs compound content, the updated SANCDB allows users to access the individual compounds (if available) or their analogs from commercial databases seamlessly.
南非天然化合物数据库（SANCDB；https://sancdb.rubi.ru.ac.za/ ）是南非生物多样性天然化学化合物的唯一且有完整参考文献的数据库。它免费提供，自2015年创建以来，该数据库已成为多项研究的重要资源。其内容已被：用作机器学习模型的训练数据；并入更大的数据库；并用于药物发现研究以识别活性化合物。
在此，我们报告SANCDB的更新版本。新版本包括自2015年以来报告的412种额外化合物，数据库中化合物总数达到1012种。此外，尽管天然产物（NPs）是独特骨架的重要来源，但由于其结构复杂导致在实验室中合成可行性较低，它们存在一个主要缺点。考虑到这一点，SANCDB现在进行了更新，以提供来自两个主要化学数据库即Mcule和MolPort的市售类似物的直接链接。据我们所知，此功能在其他天然产物数据库中不可用。此外，为了方便用户获取信息，数据库和网站界面进行了更新。现在化合物可以以多种不同的化学格式下载。
由于其独特的化学结构，药物发现过程严重依赖天然产物。这促使建立了众多天然产物化学数据库。随着更新的化学信息学技术的出现，现有的化学数据库需要不断更新，以促进用户获取信息和整合信息。除了增加天然产物化合物含量外，更新后的SANCDB还允许用户无缝访问商业数据库中的单个化合物（如果有）或其类似物。
