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Teaching Computer-Aided Drug Design Using TeachOpenCADD

  • Dominique Sydow
    Dominique Sydow
    In silico Toxicology and Structural Bioinformatics, Institute of Physiology, Charité – Universitätsmedizin Berlin, corporate member of Freie Universität Berlin and Humboldt-Universität zu Berlin, Augustenburger Platz 1, 13353 Berlin, Germany
    These authors contributed equally to this work.
  • Jaime Rodríguez-Guerra
    Jaime Rodríguez-Guerra
    In silico Toxicology and Structural Bioinformatics, Institute of Physiology, Charité – Universitätsmedizin Berlin, corporate member of Freie Universität Berlin and Humboldt-Universität zu Berlin, Augustenburger Platz 1, 13353 Berlin, Germany
    These authors contributed equally to this work.
  • , and 
  • Andrea Volkamer*
    Andrea Volkamer
    In silico Toxicology and Structural Bioinformatics, Institute of Physiology, Charité – Universitätsmedizin Berlin, corporate member of Freie Universität Berlin and Humboldt-Universität zu Berlin, Augustenburger Platz 1, 13353 Berlin, Germany
    *Email: [email protected]
DOI: 10.1021/bk-2021-1387.ch010
    Publication Date (Web):July 27, 2021
    Copyright © 2021 American Chemical Society.
    Teaching Programming across the Chemistry Curriculum
    Chapter 10pp 135-158
    ACS Symposium SeriesVol. 1387
    ISBN13: 9780841298194eISBN: 9780841298170

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    Abstract

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    TeachOpenCADD is a teaching platform developed with students for students and researchers. The material teaches how to leverage open source cheminformatics and structural bioinformatics rsources to explore key questions in computer-aided drug design (CADD). Both the theoretical and practical aspects of CADD concepts are covered in interactive Jupyter Notebooks using Python. This setup makes it easy for students from various fields of science to understand computational drug design techniques with hands-on programming examples. In this book chapter, we explain the motivation for putting the TeachOpenCADD material together, how this teaching material can be and has been used in different teaching formats, and what lessons we have learned so far.

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