Laboratoire de Chémoinformatique – UMR 7140 CNRS

9th French-Japanese Workshop on Computational Methods in Chemistry
24-25 April 2023, Strasbourg, France

Conference program

Monday 24 April 2023

13:45-14:00Opening (Alexandre Varnek, Kimito Funatsu)
Chairman – Thierry Langer
14:00-14:20Kimito Funatsu, NAIST, JapanDevelopment of safety prediction system (AI-SHIPS) for industrial chemical compounds using AI by METI
14:20-14:40Didier Rognan, CNRS/ Strasbourg University, FranceFragment-Based Library Design by Pocket-Applied Computer Vision and Deep Generative Linking
14:40-15:00Jürgen Bajorath, University of Bonn, GermanyExplainable Machine Learning for Medicinal Chemistry
15:00-15:20Kenji Hori, Yamaguchi University, JapanData Driven Organic Synthesis Development
15:20-15:40Rachel Schurhammer, Strasbourg University, FranceContribution from simulations to the understanding of complex solutions
15:40-16:10Coffee break
Chairman – Manabu Sugimoto
16:10-16:30Thierry Langer, University of Vienna, AustriaNext Generation Pharmacophore Modeling for Molecular Design and Risk Assessment
16:30-16:50Roland Stote, CNRS/ Strasbourg University, FranceDifferential effects of sequence on nuclear receptor dynamics and function
16:50-17:10Mikiya Fujii, NAIST, Japan (online presentation)Quantum chemistry calculations improve machine-learning-based predictions of flow-synthesized binary copolymers
17:10Poster session /
ChemMOODLE hackathon

Tuesday 25 April 2023

Chairman – Satoshi Maeda
09:00-09:20Shigetaka Tomiya, Tokyo University of Technology, JapanMethodology informatics in semiconductor materials
09:20-09:40Alexandre Varnek, Strasbourg University, FranceChemography approach to visualization and analysis of ultra-large compounds libraries
09:40-10:00Hanoch Senderowitz, University Bar Ilan, IsraelSustainable Agriculture : Computational Studies on Green Pesticides
10:00-10:20Manabu Sugimoto, Kumamoto University, JapanChemoinformatics in Metaverse : Mariage de Méthodes Non Expérimentales
10:20-10:50Coffee break
Chairman – Dragos Horvath
10:50-11:10Emmanuel Fromager, Strasbourg University, FranceEnsemble density-functional theory of electrons and nuclei
11:10-11:30Sharon Bryant, Inte:Ligand GmbH, AustriaThe NeuroDeRisk IL Profiler : DeRisking Chemical Structures for Neurotoxic Adverse Outcomes
11:30-11:50Kazunari Yoshizawa, Kyushu University, JapanCatalyst informatics study for the selective functionalization of methane to ethane and ethylene
11:50-12:10Marco Cecchini, Strasbourg University, FranceA millisecond coarse-grained simulation approach to decipher the allosteric cannabinoid-binding site in the glycine receptor α1
12:10Closure (Alexandre Varnek, Kimito Funatsu)