Teaching
- DU Pharmacopsychiatry Paris 2021
- DU IA-Sante Bioinfo-Chemoinfo-Intro Lille 2021
- 3D-e-Chem-VM: Structural Cheminformatics Research Infrastructure in a Freely Available Virtual Machine
- 3D-e-Chem: Structural Cheminformatics Workflows for Computer-Aided Drug Discovery
- One free review about protein-protein interaction inhibitors and in silico approaches in Molecular Informatics June 2014. See Villoutreix et al.
- One review: Virtual screening web servers: designing chemical probes and drug candidates in the cyberspace by Singh, Chaput and Villoutreix. Brief Bioinform, 2020 March 18, here.
- A short video about ADME-Tox
- At cheminfo.org various tools are available to learn cheminformatics
- Tutorials in Chemoinformatics and Bioinformatics
TeachOpenCADD-KNIME: A Teaching Platform for Computer-Aided Drug Design Using KNIME Workflows.
J Chem Inf Model. 2019 Oct 28;59(10):4083-4086. Dominique Sydow, Michele Wichmann, Jaime Rodríguez-Guerra, Daria Goldmann, Gregory Landrum, Andrea Volkamer
TeachOpenCADD KNIME workflows are freely available on the KNIME Hub: https://hub.knime.com/volkamerlab/space/TeachOpenCADD
TeachOpenCADD: a teaching platform for computer-aided drug design using open source packages and data. J Cheminform. 2019 Apr 8;11(1):29.
Dominique Sydow, Andrea Morger, Maximilian Driller, Andrea Volkamer. Interactive Jupyter notebooks for central CADD topics, integrating theoretical background and practical code are provided. TeachOpenCADD is freely available on GitHub: https://github.com/volkamerlab/TeachOpenCADD
An open source chemical structure curation pipeline using RDKit. J Cheminform. 2020 Sep 1;12(1):51. Bento AP, Hersey A, Félix E, Landrum G, Gaulton A, Atkinson F, Bellis LJ, De Veij M, Leach AR
Chemoinformatics-based enumeration of chemical libraries: a tutorial. Fernanda I. Saldívar-González, C. Sebastian Huerta-García & José L. Medina-Franco. Journal of Cheminformatics volume 12, Article number: 64 (2020)
Introduction to Machine Learning for Chemists: An Undergraduate Course Using Python Notebooks for Visualization, Data Processing, Data Analysis, and Data Modeling. https://github.com/ML4chemArg/Intro-to-Machine-Learning-in-Chemistry
Using Galaxy to Perform Large‐Scale Interactive Data Analyses. Current Protocols, 14 February 2021. Alexander Ostrovsky, Jennifer Hillman-Jackson, Dave Bouvier, Dave Clements, Enis Afgan,Daniel Blankenberg, Michael C. Schatz, Anton Nekrutenko, James Taylor, the Galaxy Team, and Delphine Lariviere. https://usegalaxy.org/
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