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DOVIS 2.0: An Efficient and Easy to Use Parallel Virtual Screening Tool Based on AutoDock 4.0

机译：DOVIs 2.0：基于autoDock 4.0的高效易用的并行虚拟筛选工具

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Small-molecule docking is an important tool in studying receptor- ligand interactions and in identifying potential drug candidates. Previously, we developed a software tool (DOVIS) to perform large-scale virtual screening of small molecules in parallel on Linux clusters, using AutoDock 3.05 as the docking engine. DOVIS enables the seamless screening of millions of compounds on high-performance computing platforms. In this paper, we report significant advances in the software implementation of DOVIS 2.0, including enhanced screening capability, improved file system efficiency, and extended usability.

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Jiang, X.; Kumar, K.; Hu, X.; Wallqvist, A.; Reifman, J.;
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年度 2008
页码 p.1-8
总页数 8
原文格式 PDF
正文语种 eng
中图分类工业技术;
关键词
Ligands ; Computer programs ; Molecular structure ; Parallel processing ; Software engineering ; Computerized simulation ; Automation;

机译：配体;计算机程序;分子结构;并行处理;软件工程;计算机仿真;自动化;

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专利

1. DOVIS 2.0: an efficient and easy to use parallel virtual screening tool based on AutoDock 4.0 [J] . Xiaohui Jiang, Kamal Kumar, Xin Hu, Chemistry central journal . 2008,第1期

机译：DOVIS 2.0：基于AutoDock 4.0的高效且易于使用的并行虚拟筛选工具
2. VSDocker: a tool for parallel high-throughput virtual screening using AutoDock on Windows-based computer clusters [J] . Prakhov, Nikita D., Chernorudskiy, Alexander L., Gainullin, Murat R. Bioinformatics . 2010,第10期

机译：VSDocker：在基于Windows的计算机群集上使用AutoDock进行并行高通量虚拟筛选的工具
3. VSDocker: a tool for parallel high-throughput virtual screening using AutoDock on Windows-based computer clusters [J] . Murat R. Gainullin Bioinformatics . 2010,第10期

机译：VSDocker：在基于Windows的计算机群集上使用AutoDock进行并行高通量虚拟筛选的工具
4. DOVIS: A Tool for High-Throughput Virtual Screening [C] . Jiang X., Kumar K., Wallqvist A., DoD High Performance Computing Modernization Program Users Group Conference . 2007

机译：DOVIS：高吞吐量虚拟筛选的工具
5. Easier Parallel Programming with Provably-Efficient Runtime Schedulers [D] . Utterback, Robert. 2017

机译：高效的运行时间调度程序可简化并行编程
6. DOVIS 2.0: an efficient and easy to use parallel virtual screening tool based on AutoDock 4.0 [O] . Xiaohui Jiang, Kamal Kumar, Xin Hu, 2008

机译：DOVIS 2.0：基于AutoDock 4.0的高效且易于使用的并行虚拟筛选工具
7. DOVIS 2.0: an efficient and easy to use parallel virtual screening tool based on AutoDock 4.0 [O] . Xiaohui Jiang, Kamal Kumar, Xin Hu, 2008

机译：DOVIS 2.0：基于AutoDock 4.0的高效且易于使用的并行虚拟筛选工具

DOVIS 2.0: An Efficient and Easy to Use Parallel Virtual Screening Tool Based on AutoDock 4.0

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