If you make use of the TeachOpenCADD material in scientific publications, please cite our respective articles. It will help measure the impact of the TeachOpenCADD platform and future funding, thank you!

TeachOpenCADD Jupyter notebooks

TeachOpenCADD Jupyter notebooks’ main citation for talktorials T001-T022 (paper):

    author = {Sydow, Dominique and Rodríguez-Guerra, Jaime and Kimber, Talia B and Schaller, David and Taylor, Corey J and Chen, Yonghui and Leja, Mareike and Misra, Sakshi and Wichmann, Michele and Ariamajd, Armin and Volkamer, Andrea},
    title = {TeachOpenCADD 2022: open source and FAIR Python pipelines to assist in structural bioinformatics and cheminformatics research},
    journal = {Nucleic Acids Research},
    year = {2022},
    volume = {50},
    number = {W1},
    pages = {W753–W760},
    doi = {10.1093/nar/gkac267},

TeachOpenCADD Jupyter notebooks’ original citation for talktorials T001-T010 (paper):

    author = {Sydow, Dominique and Morger, Andrea and Driller, Maximilian and Volkamer, Andrea},
    title = {{TeachOpenCADD: a teaching platform for computer-aided drug design using open source packages and data}},
    journal = {Journal of Cheminformatics},
    year = {2019},
    volume = {11},
    number = {1},
    pages = {29},
    doi = {10.1186/s13321-019-0351-x},

TeachOpenCADD Jupyter notebooks on kinase similarities spanning talktorials T023-T028 (paper):

    author = {Kimber, Talia B and Sydow, Dominique and Volkamer, Andrea},
    title = {{Kinase similarity assessment pipeline for off-target prediction [v1.0]}},
    journal = {Living Journal of Computational Molecular Science},
    year = {2022},
    volume = {3},
    number = {1},
    pages = {1599},
    doi = {10.1186/s13321-019-0351-x},

TeachOpenCADD Jupyter notebooks on deep learning spanning talktorials T033-T038 (paper):

     author = {Backenköhler, Michael and Kramer, Paula Linh and Groß, Joschka and Großmann, Gerrit and Joeres, Roman and Tagirdzhanov, Azat and Sydow, Dominique and Ibrahim, Hamza and Odje, Floriane and Wolf, Verena and Volkamer, Andrea},
     title = {{TeachOpenCADD goes Deep Learning: Open-source Teaching Platform Exploring Molecular DL Applications}},
     journal = {ChemRxiv preprint},
     year = {2023},
     doi = {10.26434/chemrxiv-2023-kz1pb},


TeachOpenCADD KNIME workflows (paper):

    author = {Sydow, Dominique and Wichmann, Michele and Rodríguez-Guerra, Jaime and Goldmann, Daria and Landrum, Gregory and Volkamer, Andrea},
    title = {{TeachOpenCADD-KNIME: A Teaching Platform for Computer-Aided Drug Design Using KNIME Workflows}},
    journal = {Journal of Chemical Information and Modeling},
    year = {2019},
    volume = {59},
    number = {10},
    pages = {4083-4086},
    doi = {10.1021/acs.jcim.9b00662},


How to use the TeachOpenCADD material for teaching (book chapter):

    author = {Sydow, Dominique and Rodríguez-Guerra, Jaime and Volkamer, Andrea},
    title = {Teaching Computer-Aided Drug Design Using TeachOpenCADD},
    booktitle = {Teaching Programming across the Chemistry Curriculum},
    chapter = {10},
    pages = {135-158},
    doi = {10.1021/bk-2021-1387.ch010},