期刊
JOURNAL OF CHEMINFORMATICS
卷 12, 期 1, 页码 -出版社
BMC
DOI: 10.1186/s13321-020-00442-7
关键词
Cheminformatics; Protein-ligand docking; QSAR; Galaxy; Molecular dynamics
类别
资金
- European Open Science Cloud (EOSC-Life) [824087]
- Federal State of Baden Wurttemberg (Ministry of Arts and Science) through the Zukunftsoffensive IV (ZO IV) Juniorprofessoren-Programm
- German Federal Ministry of Education and Research [031 A538A de.NBI-RBC]
- German Research Foundation [SFB 992/1 2012, SFB 992/2 2016]
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.
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