Applying high-performance computing in drug discovery and molecular simulation
| العنوان: | Applying high-performance computing in drug discovery and molecular simulation |
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| المؤلفون: | Mingyue Zheng, Hualiang Jiang, Dong Lu, Weiliang Zhu, Cheng Luo, Ting-ting Liu, Huaiyu Yang, Hao Zhang, Yechun Xu, Kunqian Yu |
| المصدر: | National Science Review |
| بيانات النشر: | Oxford University Press, 2016. |
| سنة النشر: | 2016 |
| مصطلحات موضوعية: | 0301 basic medicine, Virtual screening, Critical approach, Computer science, Drug discovery, Future application, Special Topic: High Performance Computing, high-performance computing, Molecular simulation, Precision medicine, Supercomputer, virtual screening, Chinese academy of sciences, Data science, 03 medical and health sciences, 030104 developmental biology, molecular dynamics simulation, protein folding, computational drug discovery and design, REVIEW, MULTIDISCIPLINARY |
| الوصف: | In recent decades, high-performance computing (HPC) technologies and supercomputers in China have significantly advanced, resulting in remarkable achievements. Computational drug discovery and design, which is based on HPC and combines pharmaceutical chemistry and computational biology, has become a critical approach in drug research and development and is financially supported by the Chinese government. This approach has yielded a series of new algorithms in drug design, as well as new software and databases. This review mainly focuses on the application of HPC to the fields of drug discovery and molecular simulation at the Chinese Academy of Sciences, including virtual drug screening, molecular dynamics simulation, and protein folding. In addition, the potential future application of HPC in precision medicine is briefly discussed. |
| اللغة: | English |
| تدمد: | 2053-714X 2095-5138 |
| الوصول الحر: | https://explore.openaire.eu/search/publication?articleId=doi_dedup___::8412a9e73a90abc70ad6c410e073209dTest http://europepmc.org/articles/PMC7107815Test |
| حقوق: | OPEN |
| رقم الانضمام: | edsair.doi.dedup.....8412a9e73a90abc70ad6c410e073209d |
| قاعدة البيانات: | OpenAIRE |
| تدمد: | 2053714X 20955138 |
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