Department of Life Science Informatics , B-IT, LIMES Program Unit Chemical Biology and Medicinal Chemistry, Rheinische Friedrich-Wilhelms-Universität, Dahlmannstr. 2, D 53113 Bonn , Germany +49 228 2699 306 ; +49 228 2699 341 ;
Expert Opin Drug Discov. 2011 Jul;6(7):683-7. doi: 10.1517/17460441.2011.579100. Epub 2011 Apr 21.
Public domain repositories of compound structures and activity data are indispensable tools for many aspects of pharmaceutical research, especially in academic environments. Such databases provide essential resources for structure-activity data mining and the evaluation of chemoinformatics and drug design methods. They are also important to support scientific interactions between commercial and academic environments. This editorial highlights two major public domain compound data repositories, BindingDB and ChEMBL, which have different origins. BindingDB has evolved in an academic setting (and continues to be developed there) and ChEMBL in a biotechnology environment. The ChEMBL database is now maintained and further developed at the European Bioinformatics Institute Outstation of the European Molecular Biology Laboratory. These databases mostly contain structures and activity data taken from the scientific literature, covering different stages of compound exploration and optimization efforts, and provide a substantial body of complementary compound activity information. Together with PubChem bioassays, ChEMBL and BindingDB provide the foundation of compound data analysis in the public domain.
化合物结构和活性数据的公共领域数据库是药物研究各个方面不可或缺的工具，尤其是在学术环境中。这些数据库为结构活性数据挖掘以及 chemoinformatics 和药物设计方法的评估提供了必要的资源。它们对于支持商业和学术环境之间的科学互动也很重要。本社论重点介绍了两个主要的公共领域化合物数据存储库，BindingDB 和 ChEMBL，它们具有不同的起源。BindingDB 是在学术环境中发展起来的（并且仍在那里开发），而 ChEMBL 则是在生物技术环境中发展起来的。ChEMBL 数据库现在由欧洲生物信息学研究所的欧洲分子生物学实验室的外地站维护和进一步开发。这些数据库主要包含从科学文献中提取的结构和活性数据，涵盖了化合物探索和优化工作的不同阶段，并提供了大量互补的化合物活性信息。与 PubChem 生物测定法一起，ChEMBL 和 BindingDB 为公共领域的化合物数据分析提供了基础。
