化学工具箱:在Galaxy平台上进行可重复、用户友好的化学信息学分析。
The ChemicalToolbox: reproducible, user-friendly cheminformatics analysis on the Galaxy platform.
作者信息
Bray Simon A, Lucas Xavier, Kumar Anup, Grüning Björn A
机构信息
Department of Computer Science, University of Freiburg, Georges-Köhler-Allee 106, Freiburg, Germany.
Roche Pharma Research and Early Development, Roche Innovation Center Basel, F. Hoffmann-La Roche Ltd., Grenzacherstrasse 124, Basel, Switzerland.
出版信息
J Cheminform. 2020 Jun 1;12(1):40. doi: 10.1186/s13321-020-00442-7.
Here, we introduce the ChemicalToolbox, a publicly available web server for performing cheminformatics analysis. The ChemicalToolbox provides an intuitive, graphical interface for common tools for downloading, filtering, visualizing and simulating small molecules and proteins. The ChemicalToolbox is based on Galaxy, an open-source web-based platform which enables accessible and reproducible data analysis. There is already an active Galaxy cheminformatics community using and developing tools. Based on their work, we provide four example workflows which illustrate the capabilities of the ChemicalToolbox, covering assembly of a compound library, hole filling, protein-ligand docking, and construction of a quantitative structure-activity relationship (QSAR) model. These workflows may be modified and combined flexibly, together with the many other tools available, to fit the needs of a particular project. The ChemicalToolbox is hosted on the European Galaxy server and may be accessed via https://cheminformatics.usegalaxy.eu .
在此,我们介绍ChemicalToolbox,这是一个用于进行化学信息学分析的公开可用的网络服务器。ChemicalToolbox为用于下载、筛选、可视化和模拟小分子及蛋白质的常用工具提供了直观的图形界面。ChemicalToolbox基于Galaxy,一个基于网络的开源平台,可实现可访问且可重复的数据 分析。已经有一个活跃的Galaxy化学信息学社区在使用和开发工具。基于他们的工作,我们提供了四个示例工作流程,展示了ChemicalToolbox的功能,涵盖化合物库的组装、漏洞填充、蛋白质-配体对接以及定量构效关系(QSAR)模型的构建。这些工作流程可以与许多其他可用工具一起灵活修改和组合,以满足特定项目的需求。ChemicalToolbox托管在欧洲Galaxy服务器上,可通过https://cheminformatics.usegalaxy.eu访问。
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