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 .

中文翻译：

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The ChemicalToolbox：在Galaxy平台上可重现，用户友好的化学信息学分析

在这里，我们介绍了ChemicalToolbox，这是用于进行化学信息学分析的公共Web服务器。ChemicalToolbox提供了直观的图形界面，可用于下载，过滤，可视化和模拟小分子和蛋白质的常用工具。ChemicalToolbox基于Galaxy，这是一个基于Web的开放源代码平台，可进行可访问且可重复的数据分析。已经有一个活跃的Galaxy化学信息社区使用和开发工具。基于他们的工作，我们提供了四个示例工作流，这些工作流说明了ChemicalToolbox的功能，涵盖了化合物库的组装，孔填充，蛋白质-配体对接以及定量结构-活性关系（QSAR）模型的构建。这些工作流程可以灵活修改和组合，以及许多其他可用工具，可满足特定项目的需求。ChemicalToolbox托管在欧洲Galaxy服务器上，可以通过https://cheminformatics.usegalaxy.eu进行访问。