Redesigning Vina@QNLM for Ultra-Large-Scale Molecular Docking and Screening on a Sunway Supercomputer

Ultra-large-scale molecular docking can improve the accuracy of lead compounds in drug discovery. In this study, we developed a molecular docking piece of software, Vina@QNLM, which can use more than 4,80,000 parallel processes to search for potential lead compounds from hundreds of millions of comp...

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Detalles Bibliográficos
Autores principales: Lu, Hao, Wei, Zhiqiang, Wang, Cunji, Guo, Jingjing, Zhou, Yuandong, Wang, Zhuoya, Liu, Hao
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Frontiers Media S.A. 2021
Materias:
Chemistry
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8581564/
https://www.ncbi.nlm.nih.gov/pubmed/34778205
http://dx.doi.org/10.3389/fchem.2021.750325

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8581564/
https://www.ncbi.nlm.nih.gov/pubmed/34778205
http://dx.doi.org/10.3389/fchem.2021.750325

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