update　2015.10.2
Chem-Bio Informatics Society(CBI) Annual Meeting 2015
＜Poster List＞

（１）分子認識と分子計算 (Molecular recognition and molecular modeling)
（２）インシリコ創薬認識と分子計算 (In silico drug discovery)　
（３）バイオインフォマティクスとその医学応用 (Bioinformatics and its applications in medicine)
（４）医薬品研究とADMET (Information and computing approach for drug design and ADMET study)
（５）上記に属さない先進的研究 (Emerging new technology)

Poster No. Title First Author Affiliation
（１）分子認識と分子計算 (Molecular recognition and molecular modeling)

P1-01

 Computational approaches to drug-receptor binding kinetics Osamu Ichihara Schrodinger K.K.

P1-02

 Exploration of Protein-Ligand Complex Configuration in The Equilibrium State Miwa Sato Mitsui Knowledge Industry Co., Ltd.

P1-03

 Analysis of the SLP-76 ligand recognition mechanism of Mona/gads by molecular dynamics simulation Yoshiyuki Uemura Yokohama National University

P1-04

 Designed Autonomic Motion in Novel Organized Self-oscillating Gels Junghee Do AIST

P1-05

 Incorporation of Water Displacement Effect into Scoring Functions for Protein-ligand Docking Shota Uehara Kobe University

P1-06

 Multiple binding poses of a fragment-like molecule to a receptor and their affinities using metadynamics and multiple trajectories multistate Bennett acceptance ratio Yoshiaki Tanida Fujitsu Laboratories Ltd.

P1-07

 Evaluation of protein-ligand binding affinity by replica exchange thermodynamic integration Osamu Takarada Sumitomo Dainippon Pharma Co., Ltd.

P1-08

 An Experimental ”Twist” to Conformer Generation Scott A. Gothe Cambridge Crystallographic Data Centre, Inc.

P1-09

 Molecular Dynamics Simulation of Shiga Toxin, III Kazumi Omata National Center for Global Health and Medicine

P1-10

 Molecular simulations on specific interactions between curcumin derivatives and amyloid-β peptide Shintarou Ota Toyohashi University of Technology

P1-11

 Fragment Molecular Orbital Calculations on the Interactions of Enzyme Lipases and Organic Compounds:Elucidation of the Enantioselectivity and Reactivity of Lipases in Organic Synthesis Yoichiro Yagi Okayama University of Science

P1-12

 Designing Noise-immune Gates Tetsuya Kobayashi IIS, Univ. Tokyo

P1-13

 Protein-ligand binding pathways revealed by coarse-grained molecular dynamics simulations Tatsuki Negami The University of Tokyo

P1-14

 Elucidation of transition state for the interactions between ERK2 and inhibitors using SPR Sou Yamaguchi School of engineering, The University of Tokyo

P1-15

 Tautomeric reactions of DNA base pairs induced by H and OH radicals: DFT calculations in water Naoko Okutsu Toyohashi University of Technology

P1-16

 Specific interactions between amyloid-β peptides in three-fold symmetric hexamer: ab initio molecular simulations Hiromi Ishimura Toyohashi University of Technology

P1-17

 Acceleration of Protein-ligand Binding Energy Calculation Using Fragment Molecular Orbital Method Takao Otsuka RIKEN QBiC

P1-18

 Specific interactions between M.tuberculosis CYP130 and econazole derivatives: Molecular docking and ab initio FMO calculations Ryushi Kadoya Toyohashi University of Technology

P1-19

 Changes in conformation and electronic states of CAP dimer induced by ligand-binding: molecular dynamics and FMO simulations Kanako Shimamura Toyohashi University of Technology

P1-20

 Molecular dynamics study of conformation change in calmodulin Hiromitsu Shimoyama Faculty of Pharmacy, Kitasato University

P1-21

 Development of hydration structure prediction method around the protein with 3D-RISM theory Shunsuke Chiba School of Pharmacy, Kitasato University

P1-22

 Molecular dynamics simulation of a protein-ligand binding process with conformational changes Takashi Mitsui The University of Tokyo, Fujitsu Limited

P1-23

 Binding Affinity Prediction of Protein-Protein Complexes Based on MM/3D-RISM Method Narumi Sai School of Pharmacy, Kitasato University

P1-24

 Novel insights into drug hypersensitivity by long-term molecular dynamics simulations Takahiro Murai Osaka University

P1-25

 Comprehensive Analysis of Protein-Ligand Interactions in Estrogen Receptor α Using Fragment Molecular Orbital Method Satoshi Anzaki Kobe University

P1-26

 Analysis of Interaction between Glucagon-like Peptide-1 and Lipid Bilayers by Molecular Dynamics Study Sakiko Mori Tokyo University of Pharmacy and Life Sciences

P1-27

 Ligand Binding Analysis of p38 MAP Kinase with the Fragment Molecular Orbital Method Yinglei Sheng Kobe University

P1-28

 Molecular dynamics simulation of unbinding pathway Teruhisa Komatsu QBiC, RIKEN

P1-29

 State Transition Analysis of H-Ras with PaCS-MD Simulation Yuta Saito Kobe University

P1-30

 Electronic-Structure Data Mining for Optimization of Anti-Tuberculosis Drugs Manabu Sugimoto Kumamoto Univ.

P1-31

 Sonification of Ligand-Protein Docking Structures: Quantification of 3D Topological Similarity Takafumi Inoue Kumamoto Univ.

P1-32

 Interation analysis of cell adhesion inhibitor by fragment molecular oribital method Norihito Kawashita Osaka University
（２）インシリコ創薬 (In silico drug discovery)

P2-01

 SBDD project database management: sharing the underlying wisdom behind the data using MOE Howard Feldman Chemical Computing Group Inc.

P2-02

 Target-based Drug Repositioning Using Large-scale Chemical-protein Interactome Data Ryusuke Sawada Kyushu University

P2-03

 A New Ligand-based Virtual Screening Method that uses an Exhaustive Shape-based Ligand Alignment Hideyuki Sato OpenEye Japan Co. Ltd.

P2-04

 Rapid Technique for New Scaffold Generation Tim Cheeseright Cresset

P2-05

 Predicting Regioselectivity and Lability of Cytochrome P450 Metabolism using Quantum Mechanical Simulations Jonathan Tyzack Optibrium Ltd.

P2-06

 Ligand-Guided Approach to Validate Computational Hydrophobic Binding Pocket Models of Lipid GPCRs Misa Sayama The University of Tokyo

P2-07

 Fragment-Based Drug Discovery Applied to the Antimicrobial Target CapF from Staphylococcus aureus Takeru Chigira Sch. of Eng., The Univ. of Tokyo

P2-08

 Analyses of Fragment-Subsite Interactions in Protein-Ligand Complexes Noriyuki Yamaotsu School of Pharmacy, Kitasato University

P2-09

 Prediction of Residues with Key Interactions with Ligands Based on Receptor Environmental Properties Daisuke Takaya RIKEN Center for Life Science Technologies

P2-10

 Adverse effect prediction by random forests model using polypharmacological profile of a small compound Tomohiro Sato RIKEN, Center for Life Science Technologies

P2-11

 Pharmacophore based search for novel STING activators as vaccine adjuvants Yuko Tsuchiya Institute for Protein Research, Osaka University

P2-12

 Fragment screening of WNK1 inhibitor Nae Saito The University of Tokyo

P2-13

 Prediction of Protein-ligand Binding Affinities Using Molecular Mechanics and Quantum Mechanics Calculations Noriaki Okimoto RIKEN (QBiC)

P2-14

 Computational analysis of a conformational epitope of a broadly neutralizing antibody in influenza A virus hemagglutinin Manabu Igarashi Hokkaido University

P2-15

 A Comparative QSAR Analysis and Molecular Docking Studies of Thiophene Analogues as Protein Tyrosine Phosphatase 1B (PTP1B) Inhibitors: A Rational Approach to Antidiabetic Drug Design Shabana Bibi Maebashi Institute of Technology

P2-16

 VISCO: visualization and evaluation tool for amino acid sequence conservation of ligand-binding sites Nobuaki Yasuo Department of computer science, Tokyo Tech

P2-17

 Accelerating drug discovery for neglected tropical diseases through free energy perturbation calculations on the Tsubame supercomputer Suguru Roy Kimura Schrodinger KK

P2-18

 Protein-ligand Binding Prediction using Supervised Molecular Dynamics Simulation Atsushi Ogahara Graduate School of Frontier Sci., Univ of Tokyo

P2-19

 In silico identification of novel inhibitors of S6K1 kinase by SBDD and LBDD approach Shunta Sasaki Teijin Pharma Ltd.

P2-20

 Computational approaches in structural based drug design Yoshinori Hirano RIKEN QBiC

P2-21

 Open Innovation Approach to Computer-Aided Inhibitor Identification Shuntaro Chiba Tokyo Institute of Technology

P2-22

 Consideration of Protonate States in Protein-Ligand Complex for Drug Design Based on Fragment Molecular Orbital Method Chiduru Watanabe RIKEN Center for Life Science Technologies

P2-23

 Construction of research platform in FMO drug design consortium (FMODD) Yoshio Okiyama RIKEN
（３）バイオインフォマティクスとその医学応用 (Bioinformatics and its applications in medicine)

P3-01

 Whole Cell Migration Modeling reveals How Cells Sense the Electric Field Gradient even in Noisy Environment Masato Yasui RIKEN

P3-02

 Computational Analysis of PM 2.5 by Text Mining Riho Miyaki Kwansei Gakuin University

P3-03

 Inferring the mode-of-action of bioactive compounds using large-scale transcriptome data in LINCS toward drug repositioning Michio Iwata Kyushu University

P3-04

 Exploration of Target Molecules Affecting the Conversion of iPS Cells into Cancer Stem Cells Using Chemical Compound Library Takayuki Kudoh Okayama University

P3-05

 A database for protein-ligand complexes in enzymatic reactions Yoichi Murakami CDDR, NIBIOHN

P3-06

 Epigenetic Study between Normal and Cancer Cell Using NGS data from Bile Duct Cancer Patients Bharata Kalbuaji Tokyo Institute of Technology

P3-07

 Development of the Structural Feature Analysis System based on the Motif Combination Pattern of Proteins Sota Azuma Toyohashi University of Technology

P3-08

 The integration of biological data and its application to drug discovery Yi-An Chen Bioinfomatics project, NIBIOHN

P3-09

 A comprehensive genomic analysis reveals the genetic landscape of mitochondrial respiratory chain complex deficiencies Masakazu Kohda Saitama Medical University

P3-10

 Classification of Mitochondrial DNA with using deep learning Yuhei Kaneshita Grad. Sch. Eng. Sci., Osaka Univ.

P3-11

 Application of Deep Learning for Analysis of Biological Information Satoshi Asatani Grad. Sch. Eng. Sci., Osaka Univ.

P3-12

 Classification of C2C12 cells before and after differentiation with using deep learning Hirohiko Niioka Grad. Sch. Eng. Sci., Osaka Univ.

P3-13

 Analysis of serum microRNA expression and cytokine production profiles for understanding febrile episodes after vaccination Yayoi Natsume-Kitatani NIBIOHN
（４）医薬品研究とADMET (Information and computing approach for drug design and ADMET study)

P4-01

 The drug discovery and the development in academia: the identification and the development of positive allosteric modulators of PGI2 receptor for the treatment of pulmonary arterial hypertension Hiroyuki Miyachi Graduate School of Medicine, Dentistry and Pharmac

P4-02

 The site of CYP3A4 metabolism prediction of tolterodine using MD and its application to compound design Atsuko Sato Kyowa Hakko Kirin Co.,Ltd.

P4-03

 Utilization of UV spectrum prediction for identification of drug metabolites Kaori Murakoshi Mitsubishi Tanabe Pharma Corporation

P4-04

 Comparison of various three-dimensional culture plates and monolayer culture plates for CYP metabolic activity and induction with cryopreserved human hepatocytes Orie Terai Sumika Chemical Analysis Service, Ltd.

P4-05

 Construction of web services to evolve drug like properties of ligands Naoki Arai Dept. of Comp. Sci.,Tokyo Titech

P4-06

 Evaluation of Applicability of Human iPS cell-derived Hepatocyte to Pharmacokinetic Studies Seiichi Ishida National Institute of Health Science

P4-07

 High-Performance Prediction for Estrogenic Compounds based on the Tox21 10K Compound Library Yuki Asako Meiji Pharmaceutical University

P4-08

 Structural Characterization of Compounds with PPARγ Activation based on the Tox21 10K Compound Library Masaya Aoki Meiji Pharmaceutical University

P4-09

 Current Status of Population Pharmacokinetic Studies in Drug Development and Their Usefulness in Medical Practice Megumi Watanabe-Uchida Kitasato University Graduate School
（５）上記に属さない先進的研究 (Emerging new technology)

P5-01

 Pseudorotaxane formation methods targeting on nucleic acids Kazumitsu Onizuka IMRAM, Tohoku University

P5-02

 Modularity analysis of a cascade of DNA circuits and its application to DNA feedback regulator for molecular robotics Takashi Nakakuki Kyushu Institute of Technology

P5-03

 Structural Instability Conditions of Boolean Networks Shun-ichi Azuma Kyoto University

P5-04

 Evaluation of drug-induced CB2 cannabinoid receptor activity in the CNS using the ERK1/2 phosphorylation pathway of microglial cells Yukari Shigemoto-Mogami Divi. of Pharmacol., NIHS

P5-05

 Prediction for chemical-induced hepatomegaly from chemical structure by machine learning methods Kaori Ambe Nagoya City University

P5-06

 Regulation of Dynamics of Oil-Droplets and Molecular Assemblies at Electrified Interfaces Takamasa Sagara Nagasaki University, Graduate School Engineering

P5-07

 Dynamical Properties of Chemical Reaction Networks by using Strand Displacement reactions Yasuhiro Suzuki Nagoya University

P5-08

 DNA strand exchange reaction activated by cationic comb-type copolymers modified with ureido groups Naohiko Shimada Tokyo Institute of Technology

P5-09

 Formation of two-dimensional crystalline DNA origami lattices on lipid membranes Yuki Suzuki Graduate School of Science, Kyoto University

P5-10

 Comparison of the NMDA receptor expression and the extent of excitotoxicity in human induced pluripotent stem cell (hiPSC)-derived neurons Kanako Takahashi Div. Pharmacol. NIHS

P5-11

 Accelerated construction of matched molecular pairs-based dataset on PG-Strom architecture Satoshi Takahashi Institute for Theoretical Medicine, Inc.

P5-12

 Control of DNA Nanostructure Formation by Using a G-Rich-DNA Binding Artificial Peptide and a Protease Kenji Usui Konan University

P5-13

 Object Tracking of Multi-crossing Behaviors on Microtubule Gliding Assay Bulibuli Mahemuti Tokyo Institute of Technology

P5-14

 Going Beyond Real-Time with a 3-D Live controlled Simulation Environment for Microtubule Swarm Dynamics Greg Gutmann Tokyo Institute of Technology

P5-15

 Simulating Dynamic Behaviors in Molecular Arrays Teijiro Isokawa University of Hyogo

P5-16

 Small-molecule screening of fluorinated chemical library using SPR, ITC and 19F-NMR in FBDD Satoru Nagatoishi School of Engineering, The University of Tokyo

P5-17

 Photoactivation of Thermosensitive Ion Channel by Plasmonic Nanoparticles Tatsuya Murakami Kyoto University

P5-18

 Construction of a DNA Generation Circuit for a Molecular Robot Ken Komiya Tokyo Institute of Technology

P5-19

 Efficient universal computation by molecular co-transcriptional folding Cody Geary California Institute of Technologyy

P5-20

 Toward Implementation of Cellular Automaton by Encapsulated Chemical Reaction Network Ibuki Kawamata Tohoku University

P5-21

 The development of photochemical DNA toolbox toward construction of intelligence on DNA robotics Shigetaka Nakamura School of Materials Science, JAIST

P5-22

 A loosely-stabilizing algorithm for leader election on arbitrary graphs in population protocols Yuichi Sudo Osaka University

P5-23

 Formation Problems by Autonomous Mobile Robots in the Three Dimensional Euclidean Space Yukiko Yamauchi Kyushu University

P5-24

 Stimulus-Responsive Control of Peptide Structure and its Functions Directed toward Molecular Robotics Shin Mizukami Osaka University

P5-25

 Stability evaluation of DNA origami in living cell Masahiro Endo Tohoku University

P5-26

 Toward Efficient Computation of Chemical Equilibria of Interacting Nucleic Acid Strands Including Pseudoknots Mizuki Yokoshima University of Electro-Communications

P5-27

 Toward Design and Analysis of Analog Computing Chemical Reaction Circuits Daiki Matsuwaki University of Electro-Communications

P5-28

 Reconfiguration of molecular device on lipid membrane Koichiro Katayama Graduate School of Engineering, Tohoku University

P5-29

 Construction and functional analysis of DNA origami base DNA-RNAP hybrid nanomachine Takeya Masubuchi Grad. Sch. Ftontier Sci., Univ. Tokyo

P5-30

 Synthesis of Cell-Sized Liposomes and Droplets by Centrifugal Capillary Based Microfluidic Device Masamune Morita Tokyo Institute of Technology

P5-31

 Building molecular robot made of biological molecular motor and DNA-origami Hiroyuki Fujino Department of Bioengineering and Robotics,tohoku u

P5-32

 Random matrix theory of rigidity in protein Masanori Yamanaka Nihon University

P5-33

 Reaction Diffusion Model to Understand Slime-mold Morphological Reconfiguration Masahiro Shimizu Osaka University

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