Portals and Web-Based Resources for Virtual Screening

被引：7
|
作者：
Krueger, Jens [1 ]
Thiel, Philipp [1 ]
Merelli, Ivan [2 ]
Grunzke, Richard [3 ]
Gesing, Sandra [4 ]
机构：
[1] Univ Tubingen, Dept Comp Sci, Appl Bioinformat Grp, Sand 14, D-72076 Tubingen, Germany
[2] CNR, Inst Biomed Technol, Segrate, Milan, Italy
[3] Tech Univ Dresden, Ctr Informat Serv & High Performance Comp, Dresden, Germany
[4] Univ Notre Dame, Dept Comp Sci & Engn, Notre Dame, IN 46556 USA
来源：
CURRENT DRUG TARGETS | 2016年 / 17卷 / 14期
基金：
美国国家科学基金会;
关键词：
Molecular docking; portals; reproducible science; science gateways; virtual screening; workflows; SCORING FUNCTIONS; FORCE-FIELD; DOCKING; ENERGY; OPTIMIZATION; EADOCK; SERVER; INHIBITORS; MOLECULES; DISCOVERY;
D O I：
10.2174/1389450117666160201105806
中图分类号：
R9 [药学];
学科分类号：
1007 ;
摘要：
Virtual screening for active compounds has become an essential step within the drug development pipeline. The computer based prediction of compound binding modes is one of the most time and cost efficient methods for screening ligand libraries and enrich results of potential drugs. Here we present an overview about currently available online resources regarding compound databases, docking applications, and science gateways for drug discovery and virtual screening, in order to help structural biologists in choosing the best tools for their analysis. The appearance of the user interface, authentication and security aspects, data management, and computational performance will be discussed. We anticipate a broad overview about currently available solutions, guiding computational chemists and users from related fields towards scientifically reliable results.
引用
收藏
页码：1649 / 1660
页数：12
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