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
相关论文
共 50 条
  • [21] Web-based Virtual Walkthrough of Panoramas
    Zhang, Gen-Yuan
    Zhao, Lei
    NDT: 2009 FIRST INTERNATIONAL CONFERENCE ON NETWORKED DIGITAL TECHNOLOGIES, 2009, : 233 - +
  • [22] Available web-based teaching resources for health care professionals on screening for oral cancer
    Varela-Centelles, Pablo
    Insua, Angel
    Seoane-Romero, Juan M.
    Warnakulasuriya, Saman
    Rapidis, Alexander
    Diz, Pedro
    Seoane, Juan
    MEDICINA ORAL PATOLOGIA ORAL Y CIRUGIA BUCAL, 2015, 20 (02): : E144 - E149
  • [23] HR online - Web-based portals put employees in charge.
    Fandray, D
    WORKFORCE, 2000, 79 (10): : 54 - +
  • [24] Web-Based Hearing Screening Test
    Seren, Erdal
    TELEMEDICINE JOURNAL AND E-HEALTH, 2009, 15 (07): : 678 - 681
  • [25] Web-based resources for orthopaedic oncology information
    Biermann, J. Sybil
    Aboulafia, Albert J.
    CLINICAL ORTHOPAEDICS AND RELATED RESEARCH, 2007, (459) : 192 - 194
  • [26] Web-based instructional resources management system
    Qin, L
    Fang, W
    7TH WORLD MULTICONFERENCE ON SYSTEMICS, CYBERNETICS AND INFORMATICS, VOL VI, PROCEEDINGS: INFORMATION SYSTEMS, TECHNOLOGIES AND APPLICATIONS: I, 2003, : 134 - 139
  • [27] Web-based resources on software GPS receivers
    Ravindra Babu
    GPS Solutions, 2005, 9 (3) : 240 - 242
  • [28] Indexing of Free, Web-based Electronic Resources
    Browne, Glenda
    LEGAL INFORMATION MANAGEMENT, 2010, 10 (01) : 28 - 33
  • [29] Some Web-based resources for HIV/AIDS
    Sharma, A
    Jain, NC
    INDIAN JOURNAL OF MEDICAL RESEARCH, 2005, 121 (04) : 611 - 619
  • [30] Web-based resources on GPS/INS integration
    Hung Kyu Lee
    Steve Hewitson
    Jack Wang
    GPS Solutions, 2004, 8 (3) : 189 - 191
12345