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    Program


    The program includes plenary lectures, poster session, oral presentations and hands-on tutorials. It covers the following topics :

    • Big Data in chemistry
    • Material Informatics
    • Machine-Learning methods
    • Virtual screening techniques
    • In silico pharmacology
    Chemoinformatics Strasbourg Summer School
    (University of Strasbourg, 27 June - 1 July 2022)

    Monday 27 June

    13:40 - 16:40 Registration
    9:00 - 16:15 Preconference session “Introduction to Chemoinformatics”
    16:45 - 17:00 Opening
    17:00 - 18:00 Jürgen BAJORATH

    (University of Bonn, Germany)

    Rationalizing Molecular Promiscuity through Data Analysis and Explainable Machine Learning

    Video

    18:00 - 19:45 Welcome Party

    Tuesday 28 June

    9:00 - 9:40 Gisbert SCHNEIDER

    (ETH Zurich, Switzerland)

    De Novo Molecular Design with Machine Intelligence

    Slides

    Video

    9:40-10:20 Emilio BENFENATI

    (Ist. Ricerche Farm. Mario Negri, Milan, Italy)

    In silico models for the REACH and the food regulation : perspectives for the near future

    Slides

    Video

    10:20-10:40 coffee break
    10:40-11:20 Connor COLEY

    (Massachusetts Institute of Technology, Cambridge, USA)

    Learning patterns of chemical reactivity from experimental data

    Slides

    Video

    11:20-12:00 Matthias RAREY

    ( University of Hamburg, Germany)

    Chemoinformatics operating in Chemical Space

    Slides

    12:00-14:00 Lunch
    14:00-14:20 Marcus GASTREICH

    (BioSolveIT Germany)

    Why Everybody Talks About Chemical Space Exploration

    Slides

    Video

    14:20-14:40 David RINALDO

    (Schrödinger GmbH)

    Finding Hits in Large Chemical Spaces by Combining Docking with Deep Learning
    14:40-15:00 Brice HOFFMANN

    (IKTOS, France)

    Representing, predicting, and generating simple and complex peptides

    Slides

    Video

    15:00-17:00 Tutorial 1 – Gilles MARCOU
    _
    (University of Strasbourg, France)
    Tutorial on Generative Topographic Mapping Landscapes
    17:00-19:00 Poster session Beer & Bretzel

    Wednesday 29 June

    9:00-9:40 Alex TROPSHA

    (University of North Carolina, USA)

    Development of Biomedical Knowledge Graphs and their application to drug discovery

    Video

    9:40-10:20 Hanoch SENDEROWITZ

    (Bar Ilan University, Israel)

    Materials Informatics : The marriage of materials and data sciences

    Slides

    Video

    10:20-10:40 coffee break
    10:40-11:20 Thierry LANGER

    (University of Vienna, Austria)

    Approaches to Next Generation Pharmacophore Modelling

    Slides

    Video

    11:20-12:00 Pavel POLISHCHUK

    (Palacky University, Olomouc, Czech Republic)

    Explainable artificial intelligence : evolution, achievements and perspectives

    Slides

    Video

    12:00-14:00 Lunch
    14:00-14:20 Francois BERENGER

    (University of Tokyo, Japan)

    Molecular Generation by Fast Assembly of (Deep)SMILES Fragments

    slides

    Video

    14:20-14:40 Johanna GIOVANNINI

    (University of Caen, France)

    Towards DAG-based interactive pharmacophore exploration : application to the BCR-ABL ligand set

    Slides

    Video

    14:40-15:00 Nathalie LAGARDE (Replacing Matthieu MONTES)

    (HESAM University, Paris, France)

    VTX : High-performance molecular structure and dynamics visualization software

    Video

    15:00-17:00 Tutorial 2 – Célien JACQUEMARD
    _
    (University of Strasbourg, France)
    Tutorial on protein cavities alignment with ProCare
    17:00-19:00 Beer & Bretzel

    Thursday 30 June

    9:00-9:40 Johannes KIRCHMAIR

    (University of Vienna, Austria)

    Cheminformatics in Natural Product-based Drug Discovery

    Slides

    Video

    09:40-10:00 Yuliana ZABOLOTNA

    (University of Strasbourg, France)

    ChemSpace Atlas : Multiscale Chemography of Ultra-Large Libraries For Drug Discovery

    Video

    10:00-10:20 Črtomir PODLIPNIK

    (University of Ljubljana, Slovenia)

    COVID.SI - A Crowdsourced Drug Discovery Project

    Slides

    Video

    10:20-10:40 coffee break
    10:40-11:00 Joao AIRES DE SOUSA

    (New University of Lisbon, Portugal)

    ML prediction of C-H bond energies : calibration of DFT-based models with experimental data

    Video

    11:00-11:20 Moritz WALTER

    (University of Sheffield, United Kingdom)

    Interpreting Neural Network Models for Toxicity Prediction by Extracting Learned Chemical Features

    Slides

    Video

    11:20-12:00 Ola ENGKVIST

    (ASTRAZENECA, Gothenburg, Sweden)

    AI for drug design an industrial perspective

    Slides

    Video

    12:00-14:00 Lunch
    15:00-19:00 Cultural Program
    19:00 Conference Dinner

    Friday 1 July

    9:00-9:40 José L. MEDINA-FRANCO

    (National Autonomous University, Mexico)

    Advancing epigenetic drug discovery with epi-informatics

    Slides

    Video

    9:40-10:20 Artem CHERKASOV

    (University of British Columbia, Canada)

    Deep Docking – the AI-enabled platform for advanced virtual screening

    Video

    10:20-10:40 coffee break
    10:40-11:20 Olivier TABOUREAU

    (Paris Cité University, France)

    Cheminformatics and Network science applied with high content screening data

    Slides

    Video

    11:20-12:00 Nikolaus STIEFL

    (Novartis, Switzerland)

    Augmenting Drug Hunters with Generative Chemistry Models

    Slides

    Video

    12:00 Closure

Program

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      • Strasbourg Summer School in Chemoinformatics - 2022
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