WarpEngine, a Flexible Platform for Distributed Computing Implemented in the VEGA Program and Specially Targeted for Virtual Screening Studies,Journal of Chemical Information and Modeling

当前位置： X-MOL 学术 › J. Chem. Inf. Model. › 论文详情

Our official English website, www.x-mol.net, welcomes your feedback! (Note: you will need to create a separate account there.)

WarpEngine, a Flexible Platform for Distributed Computing Implemented in the VEGA Program and Specially Targeted for Virtual Screening Studies
Journal of Chemical Information and Modeling ( IF 5.6 ) Pub Date : 2018-05-10 00:00:00 , DOI: 10.1021/acs.jcim.8b00086
Alessandro Pedretti ₁ , Angelica Mazzolari ₁ , Giulio Vistoli ₁

Affiliation

The manuscript describes WarpEngine, a novel platform implemented within the VEGA ZZ suite of software for performing distributed simulations both in local and wide area networks. Despite being tailored for structure-based virtual screening campaigns, WarpEngine possesses the required flexibility to carry out distributed calculations utilizing various pieces of software, which can be easily encapsulated within this platform without changing their source codes. WarpEngine takes advantages of all cheminformatics features implemented in the VEGA ZZ program as well as of its largely customizable scripting architecture thus allowing an efficient distribution of various time-demanding simulations. To offer an example of the WarpEngine potentials, the manuscript includes a set of virtual screening campaigns based on the ACE data set of the DUD-E collections using PLANTS as the docking application. Benchmarking analyses revealed a satisfactory linearity of the WarpEngine performances, the speed-up values being roughly equal to the number of utilized cores. Again, the computed scalability values emphasized that a vast majority (i.e., >90%) of the performed simulations benefit from the distributed platform presented here. WarpEngine can be freely downloaded along with the VEGA ZZ program at www.vegazz.net.

中文翻译：

WarpEngine是VEGA计划中实现的，专门用于虚拟筛选研究的灵活的分布式计算平台

该手稿描述了WarpEngine，这是在VEGA ZZ软件套件中实现的新颖平台，用于在局域网和广域网中执行分布式仿真。尽管为基于结构的虚拟放映活动量身定制，WarpEngine仍具有使用各种软件进行分布式计算所需的灵活性，这些软件可以轻松封装在此平台中，而无需更改其源代码。WarpEngine充分利用了VEGA ZZ程序中实现的所有化学信息学功能以及其可大量自定义的脚本架构，从而可以高效分发各种需要时间的模拟。提供WarpEngine的示例潜在的是，该手稿包括一组基于DUD-E集合的ACE数据集（使用PLANTS作为对接应用程序）的虚拟筛选活动。基准分析表明，WarpEngine性能具有令人满意的线性度，加速值大致等于使用的核数。再次，计算出的可伸缩性值强调了执行的仿真中的绝大多数（即，> 90％）都将从此处介绍的分布式平台中受益。WarpEngine可以与VEGA ZZ程序一起从www.vegazz.net免费下载。

更新日期：2018-05-10

点击分享查看原文

点击收藏

阅读更多本刊最新论文本刊介绍/投稿指南11