Laboratoire de Chémoinformatique – UMR 7140 CNRS

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


List of posters

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