TeachOpenCADD-KNIME: A Teaching Platform for Computer-Aided Drug Design Using KNIME Workflows | Zendy

Dominique Sydow | Zendy; Michele Wichmann | Zendy; Jaime Rodrı́guez-Guerra | Zendy; Daria Goldmann | Zendy; Gregory A. Landrum | Zendy; Andrea Volkamer | Zendy

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TeachOpenCADD-KNIME: A Teaching Platform for Computer-Aided Drug Design Using KNIME Workflows

Author(s) -

Dominique Sydow,

Michele Wichmann,

Jaime Rodrı́guez-Guerra,

Daria Goldmann,

Gregory A. Landrum,

Andrea Volkamer

Publication year - 2019

Publication title -

journal of chemical information and modeling

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 1.24

H-Index - 160

eISSN - 1549-960X

pISSN - 1549-9596

DOI - 10.1021/acs.jcim.9b00662

Subject(s) - workflow , computer science , python (programming language) , computer aided , software engineering , coding (social sciences) , programming language , world wide web , operating system , database , statistics , mathematics

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 .

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