Taiwan AI Labs, Taipei 10351, Taiwan.
Institute of Biomedical Informatics, National Yang-Ming University, Taipei 11221, Taiwan.
Nucleic Acids Res. 2021 Jan 8;49(D1):D1152-D1159. doi: 10.1093/nar/gkaa861.
The current state of the COVID-19 pandemic is a global health crisis. To fight the novel coronavirus, one of the best-known ways is to block enzymes essential for virus replication. Currently, we know that the SARS-CoV-2 virus encodes about 29 proteins such as spike protein, 3C-like protease (3CLpro), RNA-dependent RNA polymerase (RdRp), Papain-like protease (PLpro), and nucleocapsid (N) protein. SARS-CoV-2 uses human angiotensin-converting enzyme 2 (ACE2) for viral entry and transmembrane serine protease family member II (TMPRSS2) for spike protein priming. Thus in order to speed up the discovery of potential drugs, we develop DockCoV2, a drug database for SARS-CoV-2. DockCoV2 focuses on predicting the binding affinity of FDA-approved and Taiwan National Health Insurance (NHI) drugs with the seven proteins mentioned above. This database contains a total of 3,109 drugs. DockCoV2 is easy to use and search against, is well cross-linked to external databases, and provides the state-of-the-art prediction results in one site. Users can download their drug-protein docking data of interest and examine additional drug-related information on DockCoV2. Furthermore, DockCoV2 provides experimental information to help users understand which drugs have already been reported to be effective against MERS or SARS-CoV. DockCoV2 is available at https://covirus.cc/drugs/.
当前的 COVID-19 大流行是一场全球卫生危机。为了对抗新型冠状病毒，最著名的方法之一是阻断病毒复制所必需的酶。目前，我们知道 SARS-CoV-2 病毒编码了大约 29 种蛋白质，如刺突蛋白、3C 样蛋白酶（3CLpro）、RNA 依赖性 RNA 聚合酶（RdRp）、木瓜蛋白酶样蛋白酶（PLpro）和核衣壳（N）蛋白。SARS-CoV-2 使用人类血管紧张素转换酶 2（ACE2）进行病毒进入，使用跨膜丝氨酸蛋白酶家族成员 2（TMPRSS2）进行刺突蛋白的初步加工。因此，为了加快潜在药物的发现速度，我们开发了 DockCoV2，这是一个针对 SARS-CoV-2 的药物数据库。DockCoV2 专注于预测 7 种上述蛋白与美国食品和药物管理局批准的和台湾全民健康保险（NHI）药物的结合亲和力。该数据库共包含 3109 种药物。DockCoV2 使用方便，可与外部数据库进行良好的交叉链接，并在一个站点提供最先进的预测结果。用户可以下载他们感兴趣的药物-蛋白质对接数据，并在 DockCoV2 上检查其他药物相关信息。此外，DockCoV2 提供实验信息，帮助用户了解哪些药物已经被报道对 MERS 或 SARS-CoV 有效。DockCoV2 可在 https://covirus.cc/drugs/ 获得。
