Conference Program


    Monday 2d July

    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
    14:00-14:20 Jürgen BAJORATH (University of Bonn, Germany) Computational Method for Estimating Progression Saturation of Analog Series
    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
    14:40-15:00 Vincent ROBERT (University of Strasbourg, France) Localized Views on Delocalized Systems : A Risky Acrobatics ?
    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
    15:20-15:50 Coffee break  
    15:50-16:10 Didier ROGNAN (University of Strasbourg, France) PDB-scale Identification of Druggable Cavities At And Nearby Protein-Protein Interfaces
    16:10-16:30 Hiroyuki TERAMAE (Josai University, Japan) Ab Initio Calculation of Polymononucleotide, a Model of B-type DNA
    16:30-16:50 Thierry LANGER (University of Vienna, Austria) Pharmacophore-based Analysis of MD Trajectories : Towards Understanding KD of Protein Ligands
    16:50-17:10 Hanoch SENDEROWITZ (University of Bar Ilan, Israel) Molecular Dynamics Simulations : Theory and Applications in Drug Design
    17:15-18:15 Poster session  
    18:15-19:45 Welcome Party  

    Tuesday 3rd July

    9:00-9:20 Alexandre VARNEK (University of Strasbourg, France) Toward universal maps of chemical space
    9:20-9:40 Manabu SUGIMOTO (Kumamoto University, Japan) Electronic-Structure Informatics For Virtual Screening of Antagonists to Biogenic Amine Receptors of Silkworms
    9:40-10:00 Marco CECCHINI (University of Strasbourg, France) A Linear Interaction Energy (LIE) model for Cavitand Host-Guest Binding Affinities
    10:00-10:20 Masanori TACHIKAWA (Yokohama City University, Japan) Path integral simulation for accurate HFCC values on muoniated acetone radical
    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
    11:10-11:30 Francois BERENGER (Kyushu University, Japan) Consensus queries in ligand-based virtual screening experiments
    11:30-11:50 Sergei GRUDININ (Inria/CNRS, Grenoble, France) Using Machine Learning for Structure-Based Predictions of Protein-Ligand Interactions
    11:50-12:10 Emmanuel FROMAGER (University of Strasbourg, France) Challenges in density-functional theory : strong electron correlation, electronic excitations and open systems
    12:30 - 14:00 Lunch  
    14:30-16:00 Cultural Program  
    19:30 Conference Dinner