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【分享】DOVIS，parallel virtual screening tool（已搜，无重复）
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Pipeline for Virtual Screening of Drug-like CompoundsDOcking-based VIrtual Screening - DOVIS 2.0 DOVIS (DOcking-based VIrtual Screening) is a tool for virtual screening of chemical databases containing up to millions of small, drug-like compounds. The designed docking-based virtual screening pipeline uses the AutoDock 4.0 program[1] as its docking engine and is integrated into an HPC environment. It removes many technical and administrative complexities involved in employing AutoDock for large scale virtual screening. The DOVIS HPC application allows end users to quickly identify potential bioactive compounds, within large databases, for a given protein target. The DOVIS pipeline: Accepts ligands in sd format and proteins in either pdb or mol2 format. The docked ligands are saved in sd files embedded with AutoDock4 score. Has an approximate throughput of ~700 compounds/CPU/day. [2,3] Has an enhanced parallelization scheme with automatic restart function, allowing large chemical databases to be screened in one session. Provides job control functions to allow users to start, monitor, stop and restart jobs. Provides an interface to third-party scoring programs to rescore docked ligands and a capability to cluster rescored ligands. Is easily accessible through its Web-based graphic user interface (GUI) using the User Interface Toolkit (UIT). Is currently installed at the Army Research Laboratory Major Shared Resource Center on the jvn and mjm clusters; the application can be ported to any Linux-based cluster system. http://www.bhsai.org/dovis.html 附件是介绍软件本身的一篇文章，这个软件是师兄刚告诉我的，拿出来分享一下，希望对大家有帮助。 下载链接：http://www.bioanalysis.org/downloads/DOVIS-2.0.1-installer.tar.gz，就在附件的文章的最后就有。想要的可以下。 本文我已发于分子模拟论坛 http://www.mdbbs.org/，原文链接：http://simulation.5d6d.com/thread-15784-1-1.html [ Last edited by lei0736 on 2009-11-24 at 21:15 ] |
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