TeachOpenCADD-KNIME: A Teaching Platform for Computer-Aided Drug Design Using KNIME Workflows
| Autor: | Michele Wichmann, Gregory A. Landrum, Jaime Rodríguez-Guerra, Dominique Sydow, Andrea Volkamer, Daria Goldmann |
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| Rok vydání: | 2019 |
| Předmět: |
Computer science
General Chemical Engineering Library and Information Sciences computer.software_genre 01 natural sciences Workflow Software 0103 physical sciences Computer Aided Design Computer Simulation computer.programming_language Graphical user interface 010304 chemical physics business.industry General Chemistry Python (programming language) 0104 chemical sciences Computer Science Applications 010404 medicinal & biomolecular chemistry Models Chemical Drug Design Computer-aided business Software engineering computer |
| Zdroj: | Journal of Chemical Information and Modeling. 59:4083-4086 |
| ISSN: | 1549-960X 1549-9596 |
| DOI: | 10.1021/acs.jcim.9b00662 |
| Popis: | Open-source workflows have become more and more an integral part of computer-aided drug design (CADD) projects since they allow reproducible and shareable research that can be easily transferred to other projects. Setting up, understanding, and applying such workflows involves either coding or using workflow managers that offer a graphical user interface. We previously reported the TeachOpenCADD teaching platform that provides interactive Jupyter Notebooks (talktorials) on central CADD topics using open-source data and Python packages. Here we present the conversion of these talktorials to KNIME workflows that allow users to explore our teaching material without any line of code. TeachOpenCADD KNIME workflows are freely available on the KNIME Hub: https://hub.knime.com/volkamerlab/space/TeachOpenCADD . |
| Databáze: | OpenAIRE |
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