The 4th French-Japanese Workshop on
Computational Methods in Chemistry
CHEMOINFOMA

TICS - MOLECULAR D YNAMICS - QUANTUM CHEMISTRYBook of Abstracts and Program

National Park Resort Village, Sikanosima,Fukuoka, Japan
March 5-6, 2012
Organizing Committee
Chantal Daniel (CNRS/UdS Strasbourg)
Kimito Funatsu (University of Tokyo)
Kenzi Hori (Yamaguchi University)
Alxandre Varnek (UdS, Strasbourg)
Kazunari Yoshizawa (Kyushu University)
Yoshihito Shiota (Kyushu University)
Takashi Kamachi (Kyushu University)

Invited Speakers
Prof. Dr. Jürgen Bajorath, University of Bonn
Dr. Sharon Bryant, CEO "Inte:Ligand", Vienna-Strasbourg
Prof. Hiroshi Chuman, The University of Tokushima
Dr. Emmanuel Fromager, University of Strasbourg
Prof. Kimito Funatsu, The University of Tokyo
Prof. Kenzi Hori, Yamaguchi University
Dr. Dragos Horvath, University of Strasbourg
Dr. Takayoshi Ishimoto, Kyushu University
Prof. Thierry Langer, CEO "Prestwick Chemicals", Strasbourg,
Dr. Gilles Marcou, University of Strasbourg
Prof. Luc Morin-Allory, University of Orleans
Prof. Mitsuru Shindo, Kyushu University
Prof. Masanori Tachikawa, Yokohama City University
Prof. Kazunari Yoshizawa, Kyushu University
Prof. Alexandre Varnek, University of Strasbourg

Past workshops
The 1st F-J Workshop (2008) in Strasbourg, France(http://infochim.u-strasbg.fr/spip.php?article142 )The 2nd F-J Workshop (2009) in NIshinomiya, Japan(http://www.ph.tokushima-u.ac.jp/article/0015900.html )The 3rd F-J Workshop (2010) in Strasbourg, France(http://infochim.u-strasbg.fr/spip.php?article62)

Contact
Kazunari Yoshizawa, Professor at Kyushu University
Tel: +81-92-802-2529 Fax: +81-92-802-2528
Email: kazunari@ms.ifoc.kyushu-u.ac.jp
Institute for Materials Chemistry and Engineering, Kyushu University,Fukuoka 819-0395, JAPANRegistration FeeRegistration fee : JPY 12,000
Banquet: JPY 4,000 ( Student: JPY 2,000 )MAPSProgram
Monday, March 5, 2012
Time for each lecture is about 25 min (including discussion)
13:00-13:10 Opening remarks (Kazunari Yoshizawa)(Chair: )13:10-13:35 L01 Prof. Mitsuru Shindo, K yushu University
Electrocyclic Reactions Controlled by T
orquoselectivity
13:35-14:00 L02 Prof. Luc Morin-Allory, University of Orleans
Visual Characterization and Diversity Quantification ofChemical Libraries: The Delimited Reference Chemical
Subspaces (DRCS) Methodology.
(Chair: )14:00-14:25 L03 Dr. T
akayoshi Ishimoto, K yushu University
Molecular Dynamics Simulation with Nuclear Quantum Effect
14:25-14:50 L04 Dr. Dragos Horvath, University of Strasbourg
Highly flexible sampling & docking - taking the time to really
address relevant degrees of freedom
14:50-15:10
Coffee break(Chair: )15:10-15:35 L05 Dr. Sharon Bryant, CEO "Inte:Ligand", Vienna-Strasbourg
Bridging the Gap Between Structure- and Ligand-Based
Pharmacophore Modeling: Advanced Pharmacophores for
Accurate Virtual Screening and Identification of Opioid LeadCompounds
15:35-16:00 L06 Prof. Dr. Jürgen Bajorath, University of Bonn
Molecular Scaffold Analysis in Cheminformatics: Assesssmentof Scaffold Hopping Potential and Systematic Mapping ofProtein-Ligand Interactions Using Compound Data
16:00-16:25 L07 Prof. Kimito Funatsu, The University of Tokyo
Design of Alkanolamine Structure for CO2 Absorption Method
16:25-17:40 Poster presentation
18:30-21:00

BanquetProgramuesday, March 6, 2012
T(Chair: )9:00-9:25

L08 Prof. Masanori T
achikawa, Y
okohama City University
Multi Component Molecular Theory for Hydrogen Bonded
Systems and Positronic Compounds
9:25-9:50
L09 Dr. Emmanuel Fromager, University of Strasbourg
Rigorous Formulation of Double Hybrid Density-Functionals
9:50-10:15
L10 Prof. Kazunari Yoshizawa, K yushu University
Quantum Chemical Studies for Future Energy Sources
10:15-10:40 L11 Prof. Kenzi Hori, Yamaguchi University
Theoretical Study on Keto-Enol T
automerism using theQM/MC/FEP method
10:40-11:00
Coffee break(Chair: )11:00-11:25 L12 Prof. Thierry Langer, CEO Prestwick Chemicals, Strasbourg,
Pharmacophore-based Ligand Profiling: An Efficient T
ool in Lead
Structure Discovery and Optimization
11:25-11:50 L13 Prof. Hiroshi Chuman, The University of Tokushima
Links between T
raditional and Modern QSAR Approaches Linear Expression by Representative Energy (LERE) Terms
11:50-12:15 L14 Alexandre Varnek, University of Strasbourg
Generative T
opographic Maps: universal tool for datavisualization and structure-activity modeling
12:15-12:40 L15 Dr. Gilles Marcou, University of Strasbourg
Interpretability of SAR/QSAR models of any complexity byatomic contributions
12:40-12:50 Closing remarks (Kimito Funatsu)

List of Poster Presentations
Monday, March 5

PP01

PP02
PP03
PP04
PP05
PP06
PP07
PP08
PP09
PP10PP11PP12PP13
PP14(16:25 ‒ 17:40)

Kimichi Suzuki, Masanori Tachikawa, Hiroshi Ogawa, Somlak
Ittisanronnachai, Hirotomo Nishihara, Takashi K yotani, Umpei
Nagashimaemperature dependence of the hydrogen adsorption sites onT
Zeolite-T
emplated Carbon