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5th French-Japanese Workshop on Computational Methods in Chemistry

Workshop in Chemoinformatics - Molecular Mechanics - Quantum Chemistry

30 June - 1 July 2014 at Strasbourg University.

Organizing Committee

  • Alexandre Varnek (UdS, Strasbourg, France)
  • Didier Rognan (CNRS, Strasbourg, France)
  • Kimito Funatsu (Tokyo University, Japan)


Locations of the events of the 5th French Japanese Workshop 2014.
Google maps

1. Conference venue, « Escarpe » building (11 rue du Maréchal Juin)
2. Welcome Party, 30th June, restaurant « Au Renard Prêchant » (34 Rue de Zurich), http://www.renard-prechant.com/
3. Lunch, 1st July, restaurant AGRICAS (2 rue de l’Hôpital Militaire)
4. Cultural program, 1st July, “Cave des Hospices”, http://www.vins-des-hospices-de-strasbourg.fr/
5. Conference dinner , 1st July, restaurant « Ami Schutz », http://www.ami-schutz.com


Registration is closed.


Most of Japanese participants will be accommodated at the hotel "Odalys Green Marsh" (145 €/night including breakfast).

The easiest way to the conference venue is to take tramway C till "Universités"

Conference venue

The workshop will be held at the ESCARPE building in the central campus of the University of Strasbourg (11, rue du Maréchal Juin, 67000 Strasbourg).

Map of the Strasbourg campus emphasizing the ESCARPE building.
Google maps


  • Registration opening the 30th June at 1pm.
  • Welcome party on the 30th June at 7:30 pm at the restaurant "Renard Prêchant".
  • Cultural program on the 1st July afternoon: visit of the famous historical vine caves "Cave des Hospices".
  • Conference dinner on the 1st of July at 7 pm will be held in the restaurant "Ami Schutz".
Monday 30 June
Time Speaker Title of the presentation
13:00 - 13:40 Registration
13:40 - 14:00 Opening
14:00 - 14:20 Hiroshi Chuman (Tokushima University) High Precision Prediction of Protein-Ligand Binding Free-Energy Change: Linear Expression by Representative Energy Terms (LERE)
14:20 - 14:40 Jürgen Bajorath (University of Bonn) Compound data mining to explore compound promiscuity patterns and multi-target activity spaces
14:40 - 15:00 Seiji Hitaoka (Kyushu University) Theoretical Studies on Inhibition Mechanism of Arylsulfone Analogues against Matrix Metalloproteinase-12: LERE-QSAR Approach
15:00 - 15:20 Vincent Robert (University of Strasbourg) Multiconfigurational Approach to Molecular Electronics
15:20 - 15:50 coffee break
15:50 - 16:10 Hiromasa Kaneko ( University of Tokyo) Adaptive regression model for nonlinear and time-varying systems
16:10 - 16:30 Georges Wipff (University of Strasbourg) MD Studies of Like-Charged Ions Aggregation in Solution and at Aqueous Interfaces
16:30 - 16:50 Masanori Tachikawa (Yokohama City University) Multi-component molecular theory for hydrogen-bonded systems and positronic compounds
16:50 - 17:10 Carlo Massobrio (IPCMS, Strasbourg) Achieving predicting power for the calculated properties of disordered materials: the role of exchange-correlation functionals within DFT
17:30 - 19:30 Poster session
19:30 - Welcome Party restaurant "Renard Prêchant"
Tuesday 1st July
9:00 - 9:20 Kimito Funatsu (University of Tokyo) Development of a Structure Generator to Explore Target Areas on Chemical Space
9:20 - 9:40 Didier Rognan (University of Strasbourg) IChem : A toolkit for Fingerprinting cavities and protein-ligand complexes
9:40 - 10:00 - -
10:00 - 10:20 Marco Ceccini (University of Strasbourg) On the Gating Mechanism of pentameric Ligand-Gated Ion Channels (pLGICs)
10:20 - 10:50 coffee break
10:50 - 11:10 Yoshihiro Yamanishi (Kyushu University) Analysis and inference of drug-target interaction network
11:10 - 11:30 Roland Stote (University of Strasbourg) Computational spectroscopy: applications to biomolecules
11:30 - 11:50 Takashi Kamachi (Kyushu University) In silico design of fine-tuned phase transfer catalyst: DFT-based conformation search
11:50 - 12:10 Dragos Horvath (University of Strasbourg) Computational chemogenomics - is it more than inductive transfer?
12:30 - 14:00 Lunch
14:30 - 16:00 Cultural program "Cave des Hospices"
19:00 - Conference dinner restaurant "Ami Schutz"

Poster Session

ID Speaker Title of the poster
P1 Yoshizawa Kazunari Frontier Orbital Rule for Electron Transport in Molecules
P2 Doitomi Kazuki Computational Mutation Study on Dehydration Reactions by Diol Dehydratase
P3 Nagashima Umpei Geometric isotope effects on small chloride ion water clusters with path integral molecular dynamics simulations
P4 Kayanuma Megumi QM/MM Study of Catalytic Mechanism of Nitrile Hydratase
P5 de Souza Escobar Matheus Semi-supervised learning state discrimination and regression modeling for dynamic data
P6 Miyao Tomoyuki Efficient molecular structure enumeration algorithm for inverse-QSPR/QSAR
P7 Kita Yukimi The effect of molecular vibrations on the binding of a positron to polyatomic molecules
P8 Hiroyuki Teramae Theoretical study on the structures of ethanolamine and its water complexes using the Hamiltonian algorithm
P9 Tatsusada Yoshida Estimation of Non-covalent Interactions with a New Efficient Dispersion Corrected HF Approach
P10 Geoffrey Gabel Beware of machine-learning based scoring functions – On the danger of developing black boxes.
P11 Stéphane Azoulay Rational design of ligands targeting GPCR heterodimers – application to V1B CRHR1 dimer in the treatment of stress, anxiety and depression
P12 Jérémy Desaphy IChem : A toolkit for Fingerprinting cavities and protein-ligand complexes
P13 Franck Da Silva PPIome – 3D mapping of protein-protein interfaces: Druggable cavity detection and ligand design
P14 Esther Kellenberger sc-PDB: a 3D-database of druggable binding sites
P15 Esther Kellenberger Similarity between biosynthetic enzymes and druggable proteins captured by 3D-computing approach
P16 Dragos Horvath S4MPLE – Sampler For Multiple Protein-Ligand Entities: Simultaneous docking of several entities.
P17 Gilles Marcou Predicting reaction conditions for Michael reactions
P18 Rachel Schurhammer Complexation and extraction of K+⊂222 cryptates across a liquid-liquid interface studied by MD and PMF simulations.
P19 Héléna Gaspar GTM Applicability Domain for Classification and Regression models
P20 Simone Conti Adsorption of Small Molecules on Graphene: a Molecular Modelling Approach
P21 Marco Cecchini Confinement Solvation Free-energy (CSF): A new method computing conformational free energies in explicit solvent