• 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/

    MD simulation using GROMACS

         Cytoscape stringApp exercises by the JensenLab

        Top 200 drug sales/year - Posters - small molecules but biologics are also on the way

        Practical Chemoinformatics by Pat Walters: (http://practicalcheminformatics.blogspot.com/)

        Introduction to protein structure: (https://www.ncbi.nlm.nih.gov/books/NBK26830/#_A409_

        Introduction to high-throughput molecular dynamics to study protein-ligand interaction: (https://training.galaxyproject.org/training-material/topics/computational-chemistry/tutorials/htmd-analysis/tutorial.html)

         Molecular dynamics Gromacs 1: https://bioinformaticsreview.com/20191210/tutorial-molecular-dynamics-md-simulation-using-gromacs/

         Molecular dynamics Gromacs 2: https://bioinformaticsreview.com/20201226/tutorial-md-simulation-output-analysis-of-a-complex-using-gromacs/








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© Bruno Villoutreix. A first version of this Website was launched in 2006. Thank to Natacha Oliveira