Institute for Molecular Medicine Finland (FIMM), University of Helsinki, Finland.
Haartman Institute, University of Helsinki, Finland.
Brief Bioinform. 2021 Mar 22;22(2):1656-1678. doi: 10.1093/bib/bbaa003.
Drug development involves a deep understanding of the mechanisms of action and possible side effects of each drug, and sometimes results in the identification of new and unexpected uses for drugs, termed as drug repurposing. Both in case of serendipitous observations and systematic mechanistic explorations, confirmation of new indications for a drug requires hypothesis building around relevant drug-related data, such as molecular targets involved, and patient and cellular responses. These datasets are available in public repositories, but apart from sifting through the sheer amount of data imposing computational bottleneck, a major challenge is the difficulty in selecting which databases to use from an increasingly large number of available databases. The database selection is made harder by the lack of an overview of the types of data offered in each database. In order to alleviate these problems and to guide the end user through the drug repurposing efforts, we provide here a survey of 102 of the most promising and drug-relevant databases reported to date. We summarize the target coverage and types of data available in each database and provide several examples of how multi-database exploration can facilitate drug repurposing.
药物研发需要深入了解每种药物的作用机制和可能的副作用，有时还会发现药物的新用途，这被称为药物再利用。无论是偶然观察还是系统的机制探索，确认药物的新适应症都需要围绕相关药物数据构建假设，例如涉及的分子靶点以及患者和细胞反应。这些数据集可在公共存储库中获得，但除了筛选大量数据带来的计算瓶颈外，一个主要挑战是难以从越来越多的可用数据库中选择要使用的数据库。由于缺乏对每个数据库提供的数据类型的概述，数据库的选择变得更加困难。为了解决这些问题并指导最终用户进行药物再利用工作，我们在此提供了迄今为止报道的 102 个最有前途和最相关的药物数据库的调查。我们总结了每个数据库中的目标覆盖范围和可用数据类型，并提供了一些示例，说明多数据库探索如何促进药物再利用。
