DrugRep: an automatic virtual screening server for drug repurposing
| العنوان: | DrugRep: an automatic virtual screening server for drug repurposing |
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| المؤلفون: | Jian-Hong, Gan, Ji-Xiang, Liu, Yang, Liu, Shu-Wen, Chen, Wen-Tao, Dai, Zhi-Xiong, Xiao, Yang, Cao |
| المصدر: | Acta Pharmacologica Sinica. 44:888-896 |
| بيانات النشر: | Springer Science and Business Media LLC, 2022. |
| سنة النشر: | 2022 |
| مصطلحات موضوعية: | Pharmacology, Pharmacology (medical), General Medicine |
| الوصف: | Computationally identifying new targets for existing drugs has drawn much attention in drug repurposing due to its advantages over de novo drugs, including low risk, low costs, and rapid pace. To facilitate the drug repurposing computation, we constructed an automated and parameter-free virtual screening server, namely DrugRep, which performed molecular 3D structure construction, binding pocket prediction, docking, similarity comparison and binding affinity screening in a fully automatic manner. DrugRep repurposed drugs not only by receptor-based screening but also by ligand-based screening. The former automatically detected possible binding pockets of the receptor with our cavity detection approach, and then performed batch docking over drugs with a widespread docking program, AutoDock Vina. The latter explored drugs using seven well-established similarity measuring tools, including our recently developed ligand-similarity-based methods LigMate and FitDock. DrugRep utilized easy-to-use graphic interfaces for the user operation, and offered interactive predictions with state-of-the-art accuracy. We expect that this freely available online drug repurposing tool could be beneficial to the drug discovery community. The web site is http://cao.labshare.cn/drugrep/ . |
| تدمد: | 1745-7254 1671-4083 |
| URL الوصول: | https://explore.openaire.eu/search/publication?articleId=doi_dedup___::7b93d4f2647b2b9f84b0e7da7392ffab https://doi.org/10.1038/s41401-022-00996-2 |
| حقوق: | CLOSED |
| رقم الأكسشن: | edsair.doi.dedup.....7b93d4f2647b2b9f84b0e7da7392ffab |
| قاعدة البيانات: | OpenAIRE |
Find this article in full text from Springer Verlag. | تدمد: | 17457254 16714083 |
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