Conference program
Monday 24 April 2023
| 13:45-14:00 | Opening (Alexandre Varnek, Kimito Funatsu) | |
| Chairman – Thierry Langer | ||
| 14:00-14:20 | Kimito Funatsu, NAIST, Japan | Development of safety prediction system (AI-SHIPS) for industrial chemical compounds using AI by METI |
| 14:20-14:40 | Didier Rognan, CNRS/ Strasbourg University, France | Fragment-Based Library Design by Pocket-Applied Computer Vision and Deep Generative Linking |
| 14:40-15:00 | Jürgen Bajorath, University of Bonn, Germany | Explainable Machine Learning for Medicinal Chemistry |
| 15:00-15:20 | Kenji Hori, Yamaguchi University, Japan | Data Driven Organic Synthesis Development |
| 15:20-15:40 | Rachel Schurhammer, Strasbourg University, France | Contribution from simulations to the understanding of complex solutions |
| 15:40-16:10 | Coffee break | |
| Chairman – Manabu Sugimoto | ||
| 16:10-16:30 | Thierry Langer, University of Vienna, Austria | Next Generation Pharmacophore Modeling for Molecular Design and Risk Assessment |
| 16:30-16:50 | Roland Stote, CNRS/ Strasbourg University, France | Differential effects of sequence on nuclear receptor dynamics and function |
| 16:50-17:10 | Mikiya Fujii, NAIST, Japan (online presentation) | Quantum chemistry calculations improve machine-learning-based predictions of flow-synthesized binary copolymers |
| 17:10 | Poster session / ChemMOODLE hackathon |
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Tuesday 25 April 2023
| Chairman – Satoshi Maeda | ||
| 09:00-09:20 | Shigetaka Tomiya, Tokyo University of Technology, Japan | Methodology informatics in semiconductor materials |
| 09:20-09:40 | Alexandre Varnek, Strasbourg University, France | Chemography approach to visualization and analysis of ultra-large compounds libraries |
| 09:40-10:00 | Hanoch Senderowitz, University Bar Ilan, Israel | Sustainable Agriculture : Computational Studies on Green Pesticides |
| 10:00-10:20 | Manabu Sugimoto, Kumamoto University, Japan | Chemoinformatics in Metaverse : Mariage de Méthodes Non Expérimentales |
| 10:20-10:50 | Coffee break | |
| Chairman – Dragos Horvath | ||
| 10:50-11:10 | Emmanuel Fromager, Strasbourg University, France | Ensemble density-functional theory of electrons and nuclei |
| 11:10-11:30 | Sharon Bryant, Inte:Ligand GmbH, Austria | The NeuroDeRisk IL Profiler : DeRisking Chemical Structures for Neurotoxic Adverse Outcomes |
| 11:30-11:50 | Kazunari Yoshizawa, Kyushu University, Japan | Catalyst informatics study for the selective functionalization of methane to ethane and ethylene |
| 11:50-12:10 | Marco Cecchini, Strasbourg University, France | A millisecond coarse-grained simulation approach to decipher the allosteric cannabinoid-binding site in the glycine receptor α1 |
| 12:10 | Closure (Alexandre Varnek, Kimito Funatsu) | |