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 | ||