| 查看: 165 | 回复: 0 | ||
| 当前主题已经存档。 | ||
[资源]
【分享】DOVIS，parallel virtual screening tool（已搜，无重复）
|
||
|
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 ] |
回复此楼» 猜你喜欢
【全奖博士/科研助理/博后招生】新加坡南洋理工大学机械与航空航天学院
已经有4人回复
-
有谁可曾问过你过的还好吗？
已经有22人回复
-
售T0P一区SCI文章，我:8O5.51.O.54,科目齐全,可＋急
已经有5人回复
-
E0414, 我的本子有没有希望？
已经有7人回复
-
一篇论文同时出现在两个期刊，一模一样，这算不算学术不端，请各位老师斧正。
已经有12人回复
-
希望面上有个好结果
已经有7人回复
-
三区计算机方向期刊推荐
已经有5人回复
-
sci论文二审求助
已经有5人回复
» 本主题相关商家推荐: (我也要在这里推广)
