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9th French-Japanese Workshop on Computational Methods in Chemistry

Workshop in Chemoinformatics - Molecular Mechanics - Quantum Chemistry

Organizing Committee

  • Alexandre Varnek (University of Strasbourg, France)
  • Kimito Funatsu (Nara Institute of Science and Technology (NAIST), Japan)

Participants

Kimito Funatsu, NAIST, Japan
Keisuke Takahashi, Hokkaido University, Japan
Kazunari Yoshizawa, Kyushu University, Japan
Manabu Sugimoto, Kumamoto University, Japan
Kenji Hori, Yamaguchi University, Japan
Yoshihiro Yamanishi, Kyushu University of Technology, Japan
Mikiya Fujii, NAIST, Japan
Shigehiko Kanaya, NAIS, Japan
Tomoyuki Miyao, NAIST, Japan
Satoshi Maeda, Hokkaido University , Japan
Shige Tomiya, Tokyo University of Technology, Japan
Jürgen Bajorath, University of Bonn, Germany
Thierry Langer, University of Vienna, Austria
Hanoch Senderowitz, University Bar Ilan, Israel
Didier Rognan, CNRS/ Strasbourg University, France
Alexandre Varnek, Strasbourg University, France
Roland Stote, CNRS/ Strasbourg University, France
Emmanuel Fromager, Strasbourg University, France
Rachel Schurhammer, Strasbourg University, France
Gilles Marcou, Strasbourg University, France
Marco Cecchini, Strasbourg University, France
Dragos Horvath, Strasbourg University, France

Conference venue

The workshop will be held at the European Doctoral College building in the central campus of the University of Strasbourg (46 Boulevard de la Victoire, 67000 Strasbourg).

Conference Program

Monday 24 April 2023

13:45-14:00 Opening (Alexandre Varnek, Kimito Funatsu)
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 Satoshi Maeda, ICReDD, Hokkaido University, Japan Chemical reaction discovery through quantum chemical reaction path network exploration
15:20-15:40 Rachel Schurhammer, Strasbourg University, France Contribution from simulations to the understanding of complex solutions
15:40-16:00 Coffee break
16:00-16:20 Kenji Hori, Yamaguchi University, Japan Data Driven Organic Synthesis Development
16:20-16:40 Roland Stote, CNRS/ Strasbourg University, France Differential effects of sequence on nuclear receptor dynamics and function
16:40-17:00 Mikiya Fujii, NAIST, Japan Quantum chemistry calculations improve machine-learning-based predictions of flow-synthesized binary copolymers
17:00-18:20 Thierry Langer, University of Vienna, Austria Next Generation Pharmacophore Modeling for Molecular Design and Risk Assessment
17:20-18:40 Poster session

Tuesday 25 April 2023

9:00-9:20 Shige Tomiya, Tokyo University of Technology, Japan Methodology informatics in semiconductor materials
9:20-9:40 Alexandre Varnek, Strasbourg University, France Chemography approach to visualization and analysis of ultra-large compounds libraries
9:40-10:00 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
10:20-10:40 Coffee break
10:40-11:00 Emmanuel Fromager, Strasbourg University, France Ensemble density-functional theory of electrons and nuclei
11:00-11:20 Sharon Bryant, Inte:Ligand GmbH, Austria The NeuroDeRisk IL Profiler: DeRisking Chemical Structures for Neurotoxic Adverse Outcomes
11:20-11:40 Kazunari Yoshizawa, Kyushu University, Japan Catalyst informatics study for the selective functionalization
11:40-12:00 Marco Cecchini, Strasbourg University, France A millisecond coarse-grained simulation approach
12:00- 12:20 Pavel Sidorov, ICReDD, Hokkaido University, Japan Predicting Highly Enantioselective Catalysts Using Tunable Fragment Descriptors
12:20 Closure (Alexandre Varnek, Kimito Funatsu)

Posters

List of posters

IDAuthorTitle
1 Farah Asgarkhanova (Strasbourg University, France) Computer-aided design of selective chemical probes of angiotensin-converting enzyme 2
2 Hitoshi Nabata (ICReDD, Hokkaido University, Japan) Systematic reaction path search on a oxide surface: a case study on thermal decomposition of formic acid on the anatase TiO2 (101) surface
3 Hiroaki Okada (ICReDD, Hokkaido University, Japan) On accelerating reaction optimization using computational Gibbs energy barriers: numerical experiments using a reaction barrier dataset of the Claisen rearrangement
4 Maxim Shevelev (Strasbourg University, France) Structure-guided design of novel tubulin binders: towards site-specific cysteine targeting
5 Shamkhal Baybekov (Strasbourg University, France) Prediction of DMSO solubility for fragment-based screening
6 Pierre Llompart (Strasbourg University, France) Will we ever be able to accurately predict solubility?
7 Regina Pikalyova (Strasbourg University, France) Exploration of the chemical space of DNA-Encoded Libraries
8 Karina Pikalyova (Strasbourg University, France) HIV-1 drug resistance profiling using amino acid sequence space cartography
9 Tagir Akhmetshin (Strasbourg University, France) HyFactor: Hydrogen-count labelled graph-based defactorization autoencoder
10 Julia Revillo Imbernon (Strasbourg University, France) Mining the Protein Data Bank to inspire fragment library design
11 Luca Chiesa (Strasbourg University, France) A new machine learning based method for ADRB2 agonist detection using single-ligand dynamic interaction data
12 Louis Plyer (Strasbourg University, France) Implementation of a Soft Grading System for Chemistry in a Moodle Plugin
13 Mariia Avstrikova (Strasbourg University, France) Allosteric Modulation of nicotinic Acetylcholine Receptor α7 Studied by Molecular Dynamics
14 Yusuke Tateishi and Manabu Sugimoto (Kumamoto University, Japan) Application of Electronic-Structure Informatics for Drug Discovery using a Natural-Product Database

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