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7th French-Japanese Workshop on Computational Methods in Chemistry

Workshop in Chemoinformatics - Molecular Mechanics - Quantum Chemistry

Dedicated to the memory of Professor Toshio Fujita

Organizing Committee

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

Participants

Prof. Kimito Funatsu, Tokyo University
Prof. Manabu Sugimoto, Kumamoto University
Prof. Kazunari Yoshizawa, Institute for Materials Chemistry and Engineering, Kyushu University Fukuoka
Prof. Hiroyuki Teramae, Department of Chemistry, Josai University
Prof. Masanori Tachikawa, Yokohama City University
Prof. Yoshihiro Yamanishi, Kyushu University
Prof. Shigehiko Kanaya, Nara Institute of Science and Technology, Japan
Dr. Francois Berenger, Kyushu University
Dr Hitoshi Goto, Toyohashi University of Technology
Prof. Jürgen Bajorath, University of Bonn, Germany
Prof. Thierry Langer, University of Vienna, Austria
Prof. H. Senderowitz, University Bar Ilan, Israel
Dr Didier Rognan, CNRS/Université de Strasbourg
Prof. Alexandre Varnek, Université de Strasbourg
Dr Roland Stote, CNRS/Université de Strasbourg
Dr. Sergei Grudinin, Inria/CNRS, Grenoble, France
Prof. Vincent Robert, Université de Strasbourg
Dr Emmanuel Fromager, Université de Strasbourg
Dr Gilles Marcou, Université de Strasbourg
Dr Marco Cecchini, Université de Strasbourg

Accommodation

Japanese participants will be accommodated at the hotel Maison Rouge.

The easiest way to the conference venue is to take tramway C or tramway F from the stop "Homme de fer" till the stop "Observatoire".

Locations

1. Conference venue, « European Doctoral College » building (46 Boulevard de la Victoire, 67000 Strasbourg)
1. Welcome party, 2d July, « European Doctoral College » building (46 Boulevard de la Victoire, 67000 Strasbourg)
2. Lunch, Restaurant Universitaire Paul Appell, 23 Rue du Jura, 67000 Strasbourg.
3. Cultural Program, Visit of the Cathedral, Place de la Cathédrale, 67000 Strasbourg.

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).

Cultural program

Participants are invited to a tour in the historical center of the city and a guided visit of the famous Cathedral of Strasbourg.

View of the Strasbourg Cathedral
http://jaimelafrance.tourisme.fr/la-cathedrale-gres-rose-vosges-strasbourg/

Sponsors
Logo FRC
Logo of the foundation of the International Center for Frontier Research in Chemistry
unistra
no publication

Abstract submission

7th French-Japanese Workshop on Computational Methods in Chemistry - 2 July - 3 July 2018, Strasbourg, France

Abstracts should be submitted to the Organizers by e-mail before April 15th 2018.
The attachment should be in RTF or DOC format.

e-mail: chemoinfo-school@unistra.fr

The posters should be of the following format : A0, Portrait orientation.

The abstract should be prepared according to a set of rules:
You can download the following word document to use as your abstract template.


Here is an abstract example :

Communication Title (Arial, 14 pts, bold, centered)
FirstName LastName1, FirstNme LastNme1, FirstNme LastNme 2,… (Arial, 11 pts, centered)


1Laboratory1, University/Institute/Society…, Address, postal code, City, Country.
2Laboratory2, … (Arial, italics, 11 pts, aligned left)

Abstract Text : Arial, simple line spacing, 11 pts, justified

A black&white figure is authorized, referenced in the text as : (figure 1).
Figure legend in Arial, 8 pts, simple line spacing.

Bibliography :
[1] X.X; Y.Y. J. Catal. 163 (2006) 192-156. (Arial, 10 pts, aligned left)

Please note that the abstract must not go beyond an A4 page (21 x 29,7 cm).
Margins are fixed to 2cm.

Registration form and contact

Registration is closed

Conference Program

Monday 2d July

13:00-13:30 Registration  
13:30-13:40 Opening  
13:40-14:00 Kimito FUNATSU (University of Tokyo, Japan) Novel Method Proposing Chemical Structures with Desirable Profile of Activities Based on Chemical and Protein Spaces abstract
14:00-14:20 Jürgen BAJORATH (University of Bonn, Germany) Computational Method for Estimating Progression Saturation of Analog Series abstract
14:20-14:40 Kazunari YOSHIZAWA (Institute for Materials Chemistry and Engineering, Kyushu University Fukuoka , Japan) Quantum chemical studies on methane hydroxylation by transition-metal–oxo species abstract
14:40-15:00 Vincent ROBERT (University of Strasbourg, France) Localized Views on Delocalized Systems: A Risky Acrobatics? abstract
15:00-15:20 Shigehiko KANAYA (Nara Institute of Science and Technology, Japan) Secondary metabolite-activity relationship based on metabolic pathways: Pathway prediction of secondary metabolites based on Machine Learning abstract
15:20-15:50 Coffee break  
15:50-16:10 Alexandre VARNEK (University of Strasbourg, France) Toward universal maps of chemical space abstract
16:10-16:30 Hiroyuki TERAMAE (Josai University, Japan) Ab Initio Calculation of Polymononucleotide, a Model of B-type DNA abstract
16:30-16:50 Thierry LANGER (University of Vienna, Austria) Pharmacophore-based Analysis of MD Trajectories: Towards Understanding KD of Protein Ligands abstract
16:50-17:10 Hanoch SENDEROWITZ (University of Bar Ilan, Israel) Molecular Modeling: Not Just Drug Design abstract
17:15-18:15 Poster session  
18:15-19:45 Welcome Party  

Tuesday 3rd July

9:00-9:20 Didier ROGNAN (University of Strasbourg, France) PDB-scale Identification of Druggable Cavities At And Nearby Protein-Protein Interfaces abstract
9:20-9:40 Manabu SUGIMOTO (Kumamoto University, Japan) Electronic-Structure Informatics For Virtual Screening of Antagonists to Biogenic Amine Receptors of Silkworms abstract
9:40-10:00 Marco CECCHINI (University of Strasbourg, France) A Linear Interaction Energy (LIE) model for Cavitand Host-Guest Binding Affinities abstract
10:00-10:20 Masanori TACHIKAWA (Yokohama City University, Japan) Path integral simulation for accurate HFCC values on muoniated acetone radical abstract
10:20-10:50 Coffee break  
10:50-11:10 Roland STOTE (University of Strasbourg, France) Integrating molecular dynamics simulations and far-IR spectroscopy to study biomolecular dynamics abstract
11:10-11:30 Francois BERENGER (Kyushu University, Japan) Consensus queries in ligand-based virtual screening experiments abstract
11:30-11:50 Sergei GRUDININ (Inria/CNRS, Grenoble, France) Using Machine Learning for Structure-Based Predictions of Protein-Ligand Interactions abstract
11:50-12:10 Emmanuel FROMAGER (University of Strasbourg, France) Challenges in density-functional theory: strong electron correlation, electronic excitations and open systems abstract
12:30 - 14:00 Lunch  
14:30-16:00 Cultural Program  
19:30 Conference Dinner  

Posters

7th French-Japanese Workshop on Computational Methods in Chemistry - 2d and 3rd July
ID Speaker Title
P1 Hitoshi GOTO Development of Organometallic Force Field for Soft Crystal
P2 Yuta HORI Theoretical study for methane oxidation by dicopper complex
P3 Francois BERENGER Combining a bisector tree with the Tanimoto distance for similarity searches and beyond
P4 Masashi SAITO Theoretical study on methane activation on binary alloys: An informatics approach to catalyst design
P5 Yoshihiro YAMANISHI Predicting drug side-effect profiles from the integration of chemical and biological spaces
P6 Killian DEUR State-averaged multiconfigurational density-functional theory based on ensembles and range separation
P7 Bruno SENJEAN New Alternative Embedding Method applied on Model Hamiltonian
P8 Marta GLAVATSKIKH Modeling of complex reaction data: the case of tautomeric equilibria
P9 Yuliana ZABOLOTNA Generative Topographic Mapping in Virtual Screening: why ensemble of maps is needed?
P10 Timur GIMADIEV Reaction data treatment by means of Condensed graph of reaction
P11 Priscila da S. F. C. GOMES Rescoring docking poses by graph matching of protein–ligand interactions: lessons learned from the D3R Grand Challenges
P12 Célien JACQUEMARD Fragment docking: Pose selection by consensus references binding mode
P13 Florian KOENSGEN Discrimination of G–protein coupled receptors and their conformational states using intramolecular interaction
P14 Boris SATTAROV Deep Learning and Generative Topographic Mapping tandem in de novo design of biologically active compounds
P15 Filippo LUNGHINI, Philippe GANTZER New QSAR Models Concerning (Eco)Toxicological Endpoints: Acute toxicity, Bioaccumulation and Biodegradability
P16 Viet-Khoa TRAN-NGUYEN Generation and virtual screening of protein-based cavity pharmacophores: A prospective study
P17 Guillaume PAGES Analytical Symmetry in Large Macromolecular Assemblies
P18 Maria KADUKOVA Knowledge-based prediction of protein-ligand interactions
P19 Djamila BOUGHENAYA Computational study of Nuclear Receptor PPARγ: implications of pathological mutations on the structural dynamics
P20 Bruno SIMÕES DE ALMEIDA Analysis of the Structural Dynamics of the Androgen Receptor Ligand-Binding Domain

Pictures


Credit photo : Petit Phil Photo

French-Japanese Workshop 2018 pictures (2-3 July 2018)

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Credit photo : Petit Phil Photo