Charité Universitaetsmedizin Berlin, Institute of Physiology, Structural Bioinformatics Group, Berlin 10117, Germany.
Charité Universitaetsmedizin Berlin, Department of Information Technology, Science IT, Berlin 10117, Germany.
Nucleic Acids Res. 2021 Jan 8;49(D1):D1373-D1380. doi: 10.1093/nar/gkaa1061.
The development of new drugs for diseases is a time-consuming, costly and risky process. In recent years, many drugs could be approved for other indications. This repurposing process allows to effectively reduce development costs, time and, ultimately, save patients' lives. During the ongoing COVID-19 pandemic, drug repositioning has gained widespread attention as a fast opportunity to find potential treatments against the newly emerging disease. In order to expand this field to researchers with varying levels of experience, we made an effort to open it to all users (meaning novices as well as experts in cheminformatics) by significantly improving the entry-level user experience. The browsing functionality can be used as a global entry point to collect further information with regards to small molecules (∼1 million), side-effects (∼110 000) or drug-target interactions (∼3 million). The drug-repositioning tab for small molecules will also suggest possible drug-repositioning opportunities to the user by using structural similarity measurements for small molecules using two different approaches. Additionally, using information from the Promiscuous 2.0 Database, lists of candidate drugs for given indications were precomputed, including a section dedicated to potential treatments for COVID-19. All the information is interconnected by a dynamic network-based visualization to identify new indications for available compounds. Promiscuous 2.0 is unique in its functionality and is publicly available at http://bioinformatics.charite.de/promiscuous2.
新药研发是一个耗时、昂贵且高风险的过程。近年来，许多药物可被批准用于其他适应症。这种重新定位过程可以有效地降低开发成本、时间，并最终拯救患者的生命。在当前的 COVID-19 大流行期间，药物重定位作为一种快速寻找新出现疾病潜在治疗方法的机会受到了广泛关注。为了将这一领域扩展到具有不同经验水平的研究人员，我们努力向所有用户开放（即新手和化学生信学专家），并通过显著改善入门级用户体验来实现这一目标。浏览功能可用作全局切入点，收集有关小分子（约 100 万）、副作用（约 110000）或药物-靶标相互作用（约 300 万）的进一步信息。小分子的药物重定位选项卡还将使用两种不同方法对小分子进行结构相似性测量，向用户建议可能的药物重定位机会。此外，利用 Promiscuous 2.0 数据库的信息，预先计算了针对特定适应症的候选药物列表，其中包括专门针对 COVID-19 潜在治疗方法的部分。所有信息都通过动态网络可视化进行相互连接，以识别现有化合物的新适应症。Promiscuous 2.0 在功能上具有独特性，可在 http://bioinformatics.charite.de/promiscuous2. 上公开获取。
