The ChemicalToolbox: reproducible, user-friendly cheminformatics analysis on the Galaxy platform

Abstract: 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

Location
Deutsche Nationalbibliothek Frankfurt am Main
Extent
Online-Ressource
Language
Englisch
Notes
Journal of cheminformatics. - 12 (2020) , 40, ISSN: 1758-2946

Keyword
Computational chemistry
QSAR
Molekulardynamik

Event
Veröffentlichung
(where)
Freiburg
(who)
Universität
(when)
2020

DOI
10.1186/s13321-020-00442-7
URN
urn:nbn:de:bsz:25-freidok-1664150
Rights
Der Zugriff auf das Objekt ist unbeschränkt möglich.
Last update
25.03.2025, 1:47 PM CET

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Associated

Time of origin

  • 2020

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