Portals and Web-Based Resources for Virtual Screening

Jens Krüger, Philipp Thiel, Ivan Merelli, Richard Grunzke, Sandra Gesing

doi:10.2174/1389450117666160201105806

摘要

活性化合物的虚拟筛选已成为药物开发管道内的一个重要步骤。基于计算机的化合物结合模式预测是筛选配体库和丰富潜在药物的最有效、最具成本效益的方法之一。本文总结了目前可用的网上资源、化合物数据库，对接应用程序，和用于药物发现和虚拟筛选科学网关，以帮助结构生物学家选择最佳的工具来帮助他们分析。对用户界面的外观，身份验证和安全性方面，数据管理和计算性能方面进行讨论。本文对目前可用的解决方案进行了总结，以此来指导相关领域的计算化学家和用户获得科学可靠的结果。

关键词: 分子对接，门户网站，可再现科学，科学网关，虚拟筛选，工作流

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Current Drug Targets

Title:Portals and Web-Based Resources for Virtual Screening

Volume: 17 Issue: 14

Author(s): Jens Krüger, Philipp Thiel, Ivan Merelli, Richard Grunzke, Sandra Gesing

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关键词: 分子对接，门户网站，可再现科学，科学网关，虚拟筛选，工作流

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.

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Jens Krüger, Philipp Thiel, Ivan Merelli, Richard Grunzke, Sandra Gesing , Portals and Web-Based Resources for Virtual Screening, Current Drug Targets 2016; 17 (14) . https://dx.doi.org/10.2174/1389450117666160201105806

DOI https://dx.doi.org/10.2174/1389450117666160201105806	Print ISSN 1389-4501
Publisher Name Bentham Science Publisher	Online ISSN 1873-5592