ArticleJournal of cheminformatics2020
The ChemicalToolbox: reproducible, user-friendly cheminformatics analysis on the Galaxy platform.
Article in Journal of cheminformatics, 2020. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 21 papers.
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Who cites it
21 citing papers in PubMed.
- Molecular modeling design of antitrypanosomal pyrazolone derivatives targeting Chagas disease: QSAR, docking, molecular dynamics and free energy calculations.Journal of molecular modeling · 2026Article
- In Silico Evaluation of Quinolone-Triazole and Conazole-Triazole Hybrids as Promising Antimicrobial and Anticancer Agents.International journal of molecular sciences · 2025Article
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- Galaxy QCxMS for straightforward semi-empirical quantum mechanical EI-MS prediction.GigaByte (Hong Kong, China) · 2025Article
- Evaluating the Anticancer Properties of Novel Piscidinol A Derivatives: Insights from DFT, Molecular Docking, and Molecular Dynamics Studies.ACS omega · 2024Article
- Democratizing cheminformatics: interpretable chemical grouping using an automated KNIME workflow.Journal of cheminformatics · 2024Article
- Article
- Investigating the potential of 6-substituted 3-formyl chromone derivatives as anti-diabetic agents using in silico methods.Scientific reports · 2024Article
- Design, synthesis, and bioevaluation of novel unsaturated cyanoacetamide derivatives: In vitro and in silico exploration.MethodsX · 2024Article
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- Generalized open-source workflows for atomistic molecular dynamics simulations of viral helicases.GigaScience · 2024Article
- Exploring the anticancer and antibacterial potential of naphthoquinone derivatives: a comprehensive computational investigation.Frontiers in chemistry · 2024Article
- Article
- Transformer-based tool recommendation system in Galaxy.BMC bioinformatics · 2023Article
- Synthesis of New Derivatives of Benzylidinemalononitrile and Ethyl 2-Cyano-3-phenylacrylate: In Silico Anticancer Evaluation.ACS omega · 2023Article
- The Galaxy platform for accessible, reproducible and collaborative biomedical analyses: 2022 update.Nucleic acids research · 2022Article
- Pre-exascale HPC approaches for molecular dynamics simulations. Covid-19 research: A use case.Wiley interdisciplinary reviews. Computational molecular science · 2022Article
- Galaxy workflows for fragment-based virtual screening: a case study on the SARS-CoV-2 main protease.Journal of cheminformatics · 2022Article
- DenovoProfiling: A webserver forComputational and structural biotechnology journal · 2022Article
- Drugsniffer: An Open Source Workflow for Virtually Screening Billions of Molecules for Binding Affinity to Protein Targets.Frontiers in pharmacology · 2022Article
Corrections and comments
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Authors and funding
4 authors.
Funding
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 .
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Registered trials
Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.