2014poster

update　2014.9.19

Chem-Bio Informatics Society(CBI) Annual Meeting 2014
＜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	Theoretical calculations on proteins with fragment molecular orbital method	Yuji Mochizuki	Rikkyo University ＆ IIS, University of Tokyo
P1-02	FMO-based analysis on DsRed chromophore	Masataka Sakaguchi	Rikkyo University
P1-03	Efficient Implementation of 3D-RISM Theory to the FMO Method, and Its Applications	Norio Yoshida	Kyushu University
P1-04	Fragment Based Drug Discovery (FBDD) vs Molecular Evolution: Shared Strategy for the Induction of Substrate/Target Selectivity	Osamu Ichihara	Schrödinger K. K.
P1-05	Prediction of Protein-ligand Binding Affinities Using Molecular Simulations (II)	Noriaki Okimoto	QBiC, RIKEN
P1-06	Toward precise determination of binding free energy from molecular dynamics simulation	Teruhisa Komatsu	QBiC, RIKEN
P1-07	How does water in the binding site affect intermolecular interaction between a protein and a ligand?	Hiroyuki Sato	Fujitsu Laboratories Ltd.
P1-08	Binding Mode Analysis of Protein Kinase CK2 Inhibitors with a Purine Scaffold	Atsushi Sakurai	Kinki university
P1-09	Biomolecular Computational Simulations and Organic Synthesis: Prediction of the Enantioselectivity of Lipase-Catalyzed Biotransformations	Yoichiro Yagi	Okayama University of Science
P1-10	Analysis of the SLP-76 ligand recognition mechanism of Mona/gads by molecular dynamics simulation.	Yoshiyuki Uemura	Yokohama National University
P1-11	Structural Recognition of Local Anesthetic Enantiomers in human Kv1.5 Channel Pore	Tomoyoshi Seto	Shiga University of Medical Science
P1-12	Analysis of Barnase-Barstar Interactions with Interfacial Mutations, based on 3D-RISM Method	Yasuomi Kiyota	School of Pharmacy, Kitasato University
P1-13	Development and cellular application of novel streptavidin-binding small molecules	Takuya Terai	The University of Tokyo
P1-14	Molecular dynamics simulations of ATP or ADP bound form of SR Ca2+-ATPase using CHARMM force field with updated polyphosphate parameters	Yasuaki Komuro	Chuo univ./RIKEN Theoretical Molecular Science Lab
P1-15	Proposal for novel inhibitors to acetyl- and butyryl-cholinesterases by ab initio molecular simulations	Takeru Murakawa	Toyohashi University of Technology
P1-16	Assessment of Protein-ligand Binding Energy Calculation Using Fragment Molecular Orbital Method	Takao Otsuka	RIKEN QBiC
P1-17	Molecular Similarity Based on Electronic Interaction Topology	Tatsuhiro Doi	Kumamoto Univ.
P1-18	Electronic-Structure Data Mining For Molecular Property Analysis	Takayuki Kurogi	Kumamoto univ.
P1-19	Classification of Bioisostere Based on Similarity Evaluated by Electronic-Structure Calculation	Ryo Iwane	Kumamoto univ.
P1-20	Dynamics of the Large Progenitor Toxin Complex of Clostridium Botulinum	Yosuke Kondo	Tokyo University of Science
P1-21	Binding Model Construction of GPCRs Specifically Activated by Lysophosphatidylserine	Misa Sayama	The University of Tokyo
P1-22	Random Matrix Theory and Principal Component Analysis of Protein-Ligand Interactions by Using Molecular Dynamics Simulation	Masanori Yamanaka	Department of Physics, CST, Nihon University
P1-23	Benchmark for new fragmentation breaking peptide bonds	Kaori Fukuzawa	Nihon University
P1-24	Prediction of activity cliff among Pim1 inhibitors using FMO and MM-PBSA calculations	Chiduru Watanabe	RIKEN Center for Life Science Technologies
P1-25	Study on QCLO method for canonical molecular orbital calculation of cofactor-containing protein	Junya Yoshida	The university of Tokyo
P1-26	Improvements of a method to predict interfaces for GPCR oligomerization	Akira Saito	Graduate School of Science and Engineering, Tokyo Denki University
P1-27	Complexity of Moving Robots on a Graph with Group Constraints	Hirotaka Ono	Kyushu University
（２）インシリコ創薬 (In silico drug discovery)
P2-01	Identification of novel potential antibiotics against Mycobacterium using pharmacophore-based in silico screening targeting thymidine monophosphate kinase	Yuji Koseki	Kyushu Institute of Technology
P2-02	Ligand Based Pharmacophore Modeling and In silico Screening of Protein Tyrosine Phosphatase 1B Inhibitors for Identification of Novel Antidiabetic Lead Compounds	Katsumi Sakata	Maebashi Institute of Technology
P2-03	Predicting drug efficacy and bias for GPCRs by molecular dynamics simulation	Osamu Ichikawa	Dainippon Sumitomo Pharma Co. Ltd.
P2-04	Identification of ‘dynamic hotspots’ for lead discovery using MD simulation and spatiotemporal cluster analysis	Akihiko Arakawa	Sumitomo Dainippon Pharma Co., Ltd
P2-05	In silico cardiac safety assessment of drug effects using heart simulator	Jun-ichi Okada	The University of Tokyo
P2-06	Construction of the Protein 3D Fragment Library System based on Glycine Neighboring Environment	Ryohsuke Itoh	Toyohashi University of Technology
P2-07	Discovery of InhA inhibitors with anti-mycobacterial activity through matched molecular pair approach	Hironori Kanetaka	Kyushu Institute of Technology
P2-08	Predicting Molecular Mechanisms of Action Associated with Binary Endpoints	Josep Prous, jr	Prous Institute for Biomedical Research
P2-09	OEDocking 3.1: Pose Prediction in One Awesome Package.	Hideyuki Sato	OpenEye Japan K.K.
P2-10	Computational Studies for Drug Design	Yoshinori Hirano	RIKEN QBiC
P2-11	Development of a novel anti trypanosoma drug	Ryunosuke Yoshino	Tokyo Institute of Technology
P2-12	Estimate of Pharmacophore for Anti-Trypanosoma Drug Development Using Fragment Molecular Orbital Method	Nobuaki Yasuo	Tokyo Institute of Technology
P2-13	Statistical analysis of hydrogen-bond preferences between chemical fragment and amino acid in Protein Data Bank	Tomohiro Sato	RIKEN, CLST
P2-14	A New Virtual Screening Method for Identifying Novel Active Compounds Based on Protein Promiscuity	Koya Kato	Graduate School of Engineering, Nagoya University
P2-15	Quantum-Chemistry-Based Chemoinformatics System for Molecular Discovery: Database, Search Engines, and More	Manabu Sugimoto	Kumamoto University
P2-16	Quantitative prediction of binding affinity for theophylline-RNA using alchemical transformation	Yoshiaki Tanida	Fujitsu Laboratories Ltd.
（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	Approach to Meta-Analysis of Microarray Datasets Reveals Muscle Remodeling-related Drug Targets and Biomarkers in Duchenne Muscular Dystrophy	Kosuke Negishi	Elsevier Japan K.K.
P3-02	Identifying Potential Indications for Drug Repositioning Using Text Mining Analyses	Yuki Sato	Elsevier Japan K.K.
P3-03	What factors influenced the estimation of HIV-1 CRF07_BC evolutionary history in China	Asiya Hapaer	Tokyo Medical and Dental University
P3-04	The regulatory mechanisms of adipocyte and osteoblast differentiation revealed by the integrated transcriptome analysis	Yosuke Mizuno	Saitama Medical University
P3-05	A novel role of sphingosine-1-phosphate receptor in proliferation of breast cancer stem cells	Naoya Hirata	Div. Pharmacol., Natl. Inst. Hlth. Sci.
P3-06	Analysis of alternative splicing in the cerebellum of spinocerebellar ataxia type 6 knockin mice	Junya Hagiwara	Tokyo Medical and Dental University
P3-07	Prediction of gene expression networks in hepatocellular carcinoma using genome-wide gene expression data	Norihiko Satake	Tokyo Medical and Dental University
（４）医薬品研究とADMET (Information and computing approach for drug design and ADMET study)
P4-01	Basic approach to optimize the small drug seeds with minimized CV risk on the early stage of drug discovery by using small molecule-based in silico models for prediction of hERG/Nav1.5 inhibitions	Tetsushi Dodo	Eisai Co., Ltd.
P4-02	Establishment of small molecule-based in silico models for prediction of hERG and Nav1.5 inhibitions for drug discovery	Megumi Ikemori	Eisai Co., Ltd.
P4-03	Visualisation of drug delivery by using high resolution microscopic mass spectrometry	Masahiro Yasunaga	National Cancer Center Hospital East
P4-04	Evaluation of Human iPS cell-derived Hepatocytes for the Application to ADME/Tox Tests in Drug Development	Seiichi Ishida	National Institute of Health Sciences
P4-05	Prediction of rat clearance using in vivo-in vitro extrapolation and Genetic Algorithm-based multiple linear regression	Kei Mayumi	Shionogi ＆ Co., Ltd.
P4-06	Detailed Analysis of the Binding Mode of Vanilloids to Transient Receptor Potential Vanilloid Type I (TRPV1) by Mutational and Computational Study	Katsuya Ohbuchi	Tsumura Research Laboratories, Tsumura and Co.
P4-07	Transforming Quantity into Quality: a Highly Optimized System to Rapidly Process High Throughput Ion-channel Screening Data	Zsolt Lepp	Genedata KK
P4-08	In Vitro Integrated Assessment for Prediction of Drug-Induced Arrhythmia	Akiko Suzuki	Shin Nippon Biomedical Laboratories, Ltd. (SNBL)
P4-09	Molecular Dynamics Simulation of Shiga Toxin, II	Kazumi Omata	National Center for Global Health and Medicine
P4-10	Comparison of in silico human ventricular model assay with in vivo canine PK/PD analysis for predicting the cardiac safety of antipsychotic drugs	Taeko Kubo	Sumitomo Dainippon Pharma Co., Ltd.
P4-11	QSAR analyses for thermodynamic driving force of antihistamines in their binding affinity for human H1 receptors	Yoshihiro Uesawa	Meiji Pharmaceutical University
（５）上記に属さない先進的研究 (Emerging new technology)
P5-01	In vivo quantification of pharmacologically blocked neuronal slow K+ current and compensatory changes of HCN and persistent Na+ currents	Hiroyuki Nodera	Department of Neurology, Tokushima University
P5-02	Estimating fitness values and appearance time of evolvable self-replicating molecules from time series of frequencies in an evolution reactor	Takuyo Aita	Japan Science and Technology Agency
P5-03	Bifurcation Analysis in Reprogramming Process of Somatic Cells	Masaki Inoue	Keio University
P5-04	Oriented reconstitution of an ion channel in a cell-sized liposome	Miho Yanagisawa	Tokyo University of Agriculture and Technology
P5-05	Positive Quadratic Systems Modeling and Stability Analysis of Chemical Reactions in Cells	Yuji Okamoto	Tokyo Institute of Technology
P5-06	Establishment of neuron-specific toxicity evaluation system using human induced pluripotent stem cell-derived neurons	Kanako Takahashi	Div. of Pharmacology, Nat. Inst. Hlth. Sci.
P5-07	Biomarker-responsive supramolecular hydrogels	Masato Ikeda	Gifu University
P5-08	Live-Cell Super-Resolution Imaging with Spontaneously Blinking Fluorophores	Shin-nosuke Uno	The University of Tokyo
P5-09	Introduction of DNA nanostructures and multiple μm-sized objects into live cells by a novel cell-GUV electrofusion method	Akira Saito	Tohoku University
P5-10	A bright future: optogenetics and the FLIPR for voltage gated ion channels	Sabrina Corazza	Axxam SpA
P5-11	Theoretical analysis of the formation of membrane tubes in giant liposomes induced by electrostatic effect	Tamiki Umeda	Kobe University
P5-12	Loosely-stabilizing algorithms for leader election in population protocols	Fukuhito Ooshita	Osaka University
P5-13	pH-Responsive High-Density Lipoprotein for Drug Delivery System	Tatsuya Murakami	Kyoto University
P5-14	Mathematical models of RNP-mediated synthetic translational systems for precise control of the differentiation of iPS cells	Suzuki Shota	Keio university
P5-15	Novel voltage protocol for the characterization of hNav1.5 channel inhibition of drug candidates	Takashi Yoshinaga	Global CV Assessment, Eisai Co., Ltd.
P5-16	In Vitro Selection of Functional Peptides with Pore-Forming Ability to Liposomes	Toshiki Miyajima	Saitama University
P5-17	Image-based drug profiling reveals a dual inhibitor of EGF receptor tyrosine kinase and microtubules	Kenji Tanabe	MRI, Tokyo Women’s Medical University
P5-18	Novel Cell- or Tissue-Markers Based on Giant vesicles	Taro Toyota	The University of Tokyo, Chiba University
P5-19	Hybrid Systems as Controllers of Molecular Robots --- A Case Study	Shaoyu Wang	Department of Computer Science, University of Tokyo
P5-20	Creation and manipulation of an artificial cellular membrane	Tsutomu Hamada	Japan Advanced Institute of Science ＆ Technology
P5-21	Oscillatory Population Protocols	Colin Cooper	Department of Informatics, Kings College, UK
P5-22	Development of a hybrid potassium ion probe for detection of local potassium ion transition on cellular membrane	Tomoya Hirata	Grad. Sch. Pharm. Sci., the Univ. of Tokyo
P5-23	Reaction Graphs Controlled by External Signals	Youji Hasegawa	The University of Electro-Communications
P5-24	Automated Microtubule Path Tracking on Gliding Assay Using Dynamic Programming	Bulibuli Mahemuti	Tokyo Institute of Technology
P5-25	Comparison of field potential measurement and clinical information with in vitro system to evaluate arrhythmogenic potentials of compounds using human iPS-cell	Tetsuo Kitamura	LSI Medience Corporation
P5-26	Chronic probucol treatment decreases the slow component of the delayed-rectifier potassium current in CHO cells transfected with KCNQ1 and KCNE1	Tomohiko Taniguchi	Eisai Co., Ltd.
P5-27	Monitoring Cellular Response to Ion Channel Blocker with Motion Vector Prediction Method	Kazuhiro Nakagawa	Sony Corporation
P5-28	Contribution of quantitative change in funny current (If) to electrophysiological properties of developing embryonic ventricular cells: a simulation study	Maiko Wakita	Keio University
P5-29	Revised Modeling of Self-oscillating Gel including Experimental Results	Hiroshi Morita	AIST
P5-30	On Time Responsive DNA Analog Computing Devices	Kazuya Yanagibashi	University of Electro-Communications
P5-31	Optimization and pharmacological characterization of iCell cardiomyocytes for electrophysiological assessment in a multielectrode extracellular recording	Kohei Sawada	Eisai Co., Ltd.
P5-32	Fracture of Biomaterials	Hiroyuki Mayama	Dept of Chem., Asahikawa Med. Univ.
P5-33	Characterization of synaptic transmission induced synchronized population bursts of the iPSC-derived neurons	Norimasa Miyamoto	Eisai Co., Ltd.
P5-34	Single-molecular Activity Measurement of Enzymes Attached to DNA origami	Ban Okabayashi	Tohoku University
P5-35	Making Logic Circuits with a Single Component in a Virtual Kinematic Environment	Tetsu Narumi	The University of Electro-Communications
P5-36	Construction of Computational Elements by a Swarm Network with Brownian Motion	Masashi Mori	University of Hyogo
P5-37	Metabolomic approaches for compound annotation of volatile organic compounds in headspace of Allium fistulosum using in-tube extraction devices	Miyako Kusano	University of Tsukuba
P5-38	A Computational Framework to Analyze Microtubule Gliding Assay	Akihiko Konagaya	Tokyo Institute of Technology
P5-39	Hemodialysis treatment weakens the contraction force of central sinoatrial nodal cell	Hiroyuki Hamada	Kyushu University
P5-40	Development of a Molecular Sensor that Works on a Liposomal Membrane	Koh-ichiroh Shohda	The University of Tokyo
P5-41	Designing an Artificial Ion Channel From DNA origami	Kazuki Hirahara	Dept. Bioeng. ＆ Robotics, Tohoku Univ.
P5-42	Effects of substrate elasticity on gene expression profiles of human iPS-derived cardiomyocytes	Junko Kurokawa	Tokyo Medical and Dental University, MRI
P5-43	Building An Artificial Protein Capsid	Ali D. Malay	RIKEN Heddle Initiative Unit
P5-44	Characterization of human neural stem/progenitor cells and their application to assays for multiple ionotropic glutamate receptors	Kazuyuki Fukushima	Eisai Co., Ltd.

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