update　2017.9.12
Chem-Bio Informatics Society(CBI) Annual Meeting 2017
＜Poster/Oral 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 and Oral Presentation
Poster No. Title First Author Affiliation
（１）分子認識と分子計算 (Molecular recognition and molecular modeling)

P1-01

 The juxtamembrane region of TrkA kinase is critical for inhibitor selectivity Noritaka Furuya Kissei Pharmaceutical, Osaka Prefecture University

P1-02

 Calculation of intramolecular Reaction of Hydroxymethyl Rhodamine Derivatives for Development of Fluorescent Probes Based on Computational Chemistry Ryo Tachibana Grad. Sch.of Pharm. Sci., The Univ. of Tokyo.

P1-03

 Evaluation of log P of endocrine disruptors using DFT methods Masao Fujisawa Dept of Biotechnological Science, Kindai Univ

P1-04

 Conformational regularity of the condensed tannins investigated by free-energy calculation Reina Takahashi Faculty of agriculture, Shinshu University

P1-05

 Functional profiling of asymmetrically-organized human CCT/TRiC chaperonin Kazutaka Araki molprof, AIST, Tokyo

*P1-06

 Flexible Docking using Replica-Exchange Molecular Dynamics Simulation Suyong Re RIKEN Quantitative Biology Center (QBiC)

P1-07

 FMO calculations on specific interactions between vitamin-D receptor and its ligands Ryosuke Takeda Toyohashi University of Technology

P1-08

 Repetition of binding and unbinding processes between protein and ligand by supervised molecular dynamics Takashi Mitsui FUJITSU LIMITED

P1-09

 In silico protein design for functional modification of photoactivated adenylate cyclase Mayu Tanaka Yokohama City University

*P1-10

 Validation of Epigenetic Therapeutic Target Proteins for Homogenous Assay Performance Masato Yonezawa Active Motif Inc., Carlsbad CA, USA

P1-11

 Comprehensive database analysis of protein kinase structures Kei Moritsugu Yokohama City University

*P1-12

 Finite-size effect on the charging free energy in the alchemical perturbation and ``warp drive'' method Toru Ekimoto Yokohama City University

P1-13

 Molecular dynamics and ab initio FMO calculations for amyloid-β nonamer Shogo Tomioka Toyohashi University of Technology

P1-14

 Specific interactions between mycobacterial FtsZ and curcumin derivatives: molecular docking and ab initio molecular simulations Mitsuki Fujimori Toyohashi University of Technology

P1-15

 QCLObot: an automation engine of canonical MO calculation in proteins Toshiyuki Hirano the University of Tokyo

P1-16

 FMO calculations on specific interactions between androgen receptor and non-steroid agents Ittetsu Kobayashi Toyohashi University of Technology

P1-17

 Binding properties between curcumin and malarial tubulin: molecular-docking and ab initio FMO calculations Shintaro Ota Toyohashi University of Technology

P1-18

 A soft-core potential suitable to a special purpose computer for molecular dynamics Teruhisa KOMATSU QBiC RIKEN

P1-19

 Free-energy analysis of the urea and alkylurea effects on the structure of protein Yu Yamamori Osaka Univ.

P1-20

 Efficient calculation of electrostatic potential of biomolecule based on fragment molecular orbital method Takeshi Ishikawa Nagasaki University

P1-21

 Mechanism analysis of estrogen receptor beta selective agonist by molecular dynamics and fragment molecular orbital method Kensuke Misawa Kao Corporation

P1-22

 Study of BACE1/2 selectivity mechanism for highly selective inhibitor using metadynamics Naoya Asada SHIONOGI ＆ CO., LTD.

*P1-23

 Comparing two molecular dynamics simulation trajectories in terms of residue-residue interaction Chie Motono molprof, AIST

P1-24

 An integrated workflow for accurately predicting standard free energy of binding Yoshiaki Tanida Fujitsu Laboratories Ltd.

P1-25

 An efficient approach for finding fragment-binding conformations Hiroyuki Sato FUJITSU LABORATORIES LTD.

P1-26

 Computational Study on Structure-Activity Relationship in FAS Inhibitors Based on Three-Dimensional Electronic Similarity Takafumi Inoue Kumamoto University

P1-27

 Analysis of Ras/Raf-RBD Complex by Molecular Dynamics Simulation Shota Matsunaga Kobe University

P1-28

 Energy correlation of protein at equilibrium fluctuation and its connection with ligand binding Hikaru Iba Osaka University

P1-29

 In silico binding affinity analysis for phosphodiesterase-10A inhibitors Chisa Yuasa Yokohama city university

P1-30

 Computational Determination of the Partial Charges of Neutral Sialic Acid Makoto Ikejo Kobe University

P1-31

 Time-dependent Variance-covariance Matrix Analysis of Molecular Dynamics for Protein-ligand Interaction Masanori Yamanaka CST, Nihon U

P1-32

 In silico protein-protein interaction analysis of axon guidance molecule semaphorin and receptor plexin Erena Shimoji Grad. Sch. of Med. Life Sci., Yokohama City Univ.

P1-33

 Characterization of TCR-pMHC interaction at residue-level based on FMO and PIEDA Hiromichi Tsurui Department of Pathology, Juntendo University

P1-34

 A QM/MM study on binding affinity computation of tankyrase 2-ligand system Yoshinori Hirano RIKEN

P1-35

 The distinct dynamic mechanisms of peptide recognition by specific and cross-reactive T-cell receptors Yuko Tsuchiya Institute for Protein Research, Osaka University

*P1-36

 Interaction Analysis between Beta-Secretase and its Inhibitors by Fragment Orbital Method Norihito Kawashita Faculty of Science and Engineering, Kindai Univers

P1-37

 In silico modeling of PAX8-PPARγ fusion protein with unknown three-dimensional structure in follicular thyroid adenoma and carcinoma Kaori Sakaguchi Kobe University

P1-38

 Computational characterization of influenza A virus hemagglutinin recognition sites by a cross-neutralizing monoclonal antibody Manabu Igarashi Hokkaido University

*P1-39

 Characteristics of Biomolecule Dynamics under the Crowding Environment of Cytoplasm Discovered by Massive All-atom simulation and Big-data analysis Isseki Yu Riken

P1-40

 Molecular Dynamics Simulations of HIV Tat proteins and Amyloid-β peptides Kazumi Omata National Center for Global Health and Medicine

P1-41

 An index to select appropriate homologous sequences for functional region prediction of a protein Shoichiro Kato Tokyo Denki University

P1-42

 Influence of Molecular Force Field on Performance of Protein Ligand Docking Daisuke Takaya RIKEN Center for Life Science Technologies

P1-43

 Prediction of cancer-associated hotspot mutations that affect GPCR oligomerization Wataru Nemoto Div. of Life Sci., Tokyo Denki University

*P1-44

 Structure and Dynamics of RNA Aptamer to Human Immunoglobulin G Hisae Yoshida Coll. Eng., Nihon Univ. (JSPS Research Fellow)
（２）インシリコ創薬 (In silico drug discovery)

P2-01

 WhichP450: Predicting Which Cytochrome P450 Isoforms are involved in the Metabolism of a Xenobiotic Peter Hunt Optibrium Ltd.

P2-02

 Escape from ‘availability bias’ in compound design Andras Stracz ChemAxon Ltd.

P2-03

 Virtual Screening of New Inhibitors from Indonesian Herbal Compounds against Mycobacterium tuberculosis CYP121 Vivitri Dewi Prasasty Atma Jaya Catholic University of Indonesia

P2-04

 A new rotation-translation invariant molecular descriptor for Ligand-Based Virtual Screening and beyond Francois Berenger Kyushu University

*P2-05

 Improving 3D-QSAR in AutoGPA using Gaussian-distributed physicochemical descriptors Yoshirou Kimura Life Science Department, MOLSIS Inc.

P2-06

 In silico search for proanthocyanidins binding proteins Takuma Todoroki Faculty of agriculture, Shinshu University

*P2-07

 Construction of FMO IFIE-database Chiduru Watanabe RIKEN Center for Life Science Technologies

P2-08

 The Role of Water Molecules in Protein-Ligand Binding: Fragment Molecular Orbital Calculations on the Complexes of Renin with its Inhibitors Yoichiro Yagi Okayama University of Science

*P2-09

 Using multiple molecular fingerprints for improvement of drug activity prediction Yusuke Matsuyama Tokyo institute of technology

P2-10

 K4：An in silico Drug Design Suite combined with HPCs Biao Ma Pro-Cluster Kobe,FBRI

P2-11

 ReCGen: Development of a novel approach to generate virtual compounds Chisato Kanai Kyoto Constella Technologies Co., Ltd.

*P2-12

 Quick and precise homology modeling method of GPCRs Mika Nabeno Mitsubishi Tanabe Pharma Corporation

*P2-13

 KampoDB: An integrated platform for mode-of-action analysis and repositioning of natural medicines Ryusuke Sawada Medical Institute of Bioregulation, Kyushu Univers

P2-14

 Integrated multiomics analysis for dengue hermorrhogic fever Takayuki Aememiya molprof, AIST

P2-15

 Development of Structure-Free Design and Analysis for Compound Libraries Based on Chemical and Bioactive Diversity Yugo Shimizu Keio University

P2-16

 Developing novel inhibitors of Heme-copper oxygen reductases Yuya Nishida Osaka University Graduate School of Medicine

*P2-17

 The Contribution of Entropy in Drug-Protein Binding Takeshi Tanaka Interprotein Corporation

P2-18

 Evaluation of incorporation of protein flexibility for computational structure-based drug design Noriaki Okimoto RIKEN, QBiC

*P2-19

 Computer simulation-based prediction of drug-induced arrhythmia by evaluating repolarization reserve Shingo Murakami Depart. of Physiology Sch. of Medicine, Toho Univ.

P2-20

 Ligand binding site analysis with protein flexibility for fragment to lead optimization Masa-aki Ito UBE INDUSTRIES,LTD

*P2-21

 A Genetic Approach to Deep Leaning in Prediction of Molecular Properties Yoshinori Wakabayashi BY-HEX LLP

P2-22

 Seed Generation by Integrating Computer-aided Drug Design with Complementary Experimental Methods Taiji Oashi Kyowa Hakko Kirin Co., 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

 A Graph Genome Browser Toshiyuki Yokoyama Dept. of CBMS, Grad. Sch. of FS, Univ. of Tokyo

P3-02

 Fragmentation prediction using neutral loss-fragment pairs Hiroyuki Yamamoto Human Metabolome Technologies, Inc.

*P3-03

 Target Genes and Pathways in Drug Development for Rare Diseases in Clinical Trials Ryuichi Sakate Nat. Inst. of Biomed. Innov., Health and Nutrition

P3-04

 Prediction of natural biosynthetic pathway by reverse synthetic analysis Tsubasa Matsumoto Tokyo Institute of Technology

*P3-05

 Construction of a Transcriptome-based Toxicity Prediction Model of Adjuvants Natsuko Kishishita Laboratory of Mockup Vaccine, NIBIOHN

P3-06

 Prediction of Biosynthetic Basic Parts of Compounds with Complicated Structures Kohei Amano Tokyo Institute of Technology

*P3-07

 A system level investigation to unravel mechanisms and potential direct targets of the osteogenic small molecule TH Mochammad Ichsan Department of Bioengineering, University of Tokyo

P3-08

 Large-scale diseasome analysis of gene expression signatures toward understanding disease-disease associations and drug discovery Michio Iwata Kyushu University

P3-09

 Prediction of novel mitochondrial proteins having disease-associated mutations toward discovery of drug target Kenichiro Imai Molprof, AIST

P3-10

 Image-based phenotypic profiling associated with EGF receptor trafficking and signal transductions reveals novel mode of action of drugs Kenji Tanabe Tokyo Women's Medical University

P3-11

 Analysis of “uncallable” regions in the human reference genome associated with gene annotation and segmental duplication Shu Saikawa The University of Tokyo

P3-12

 Toward the next step in G protein-coupled receptor research: a knowledge-driven analysis for the next targets in drug discovery Koji Nagata The University of Tokyo

P3-13

 Impact of read trimming on Illumina paired-end-sequencing samples in the microbiome analysis using Qiime Attayeb Mohsen NIBIOHN

P3-14

 Has Proximity in Human Genome been Conserved through 2-Round Whole Genome Duplication ? Hyogo Kajiyama Kwansei Gakuin University
（４）医薬品研究とADMET (Information and computing approach for drug design and ADMET study)

P4-01

 Development of a pharmacokinetics prediction system using multiscale integrated modeling: 1. A curated database combining public and newly acquired experimental data Hitoshi Kawashima NIBIOHN

P4-02

 Development of a pharmacokinetics prediction system using multiscale integrated modeling: 2. Classification of aqueous solubility measured using the dried-DMSO method Tsuyoshi Esaki NIBIOHN

P4-03

 Development of a pharmacokinetics prediction system using multiscale integrated modeling: 3. Prediction of human plasma protein binding from chemical structures Reiko Watanabe NIBIOHN

P4-04

 Development of a pharmacokinetics prediction system using multiscale integrated modeling: 4. Development of a program for predicting the sites of metabolism by CYP1A2 using a two dimensional template Junya Ohori Fujitsu Kyushu Systems

P4-05

 Development of a pharmacokinetics prediction system using multiscale integrated modeling: 5. Prediction of sites of drug metabolism by cytochrome P450 by molecular simulation Hiroaki Saito RIKEN, QBiC

P4-06

 Development of a pharmacokinetics prediction system using multiscale integrated modeling: 6. Assessment of quantum chemical reaction indices using Fukui function Takao Otsuka RIKEN Quantitative Biology Center (QBiC)

P4-07

 Development of a pharmacokinetics prediction system using multiscale integrated modeling: 7. Enhancement of the custom SoC LSI functionalities to improve the system performance Gentaro Morimoto RIKEN

P4-08

 Library Design With ChEMBL And Virtual Fragments Based On Electrostatic and Shape Bioisosterism Approach Kazuyoshi Ikeda Keio University, Faculty of Pharmacy

P4-09

 Development of an informatics system for predicting cardiotoxicity: 1. Exploring binding modes of hERG inhibitors based on docking simulation and the validation with site-directed mutagenesis data Hitomi Yuki RIKEN Center for Life Science Technologies

P4-10

 Development of an informatics system for predicting cardiotoxicity: 2. Update of integrated database for hERG blocking small molecules considering deviation of assay results Tomohiro Sato RIKEN Center for Life Science Technologies

P4-11

 Development of an informatics system for predicting cardiotoxicity: 3. hERG prediction model based on integrated database combined with in silico molecular design for generation of safer compounds Keiji Ogura RIKEN Center for Life Science Technologies

*P4-12

 Development of an informatics system for predicting drug-induced liver injury: 1. An ontological approach for structuring knowledge of drug-induced liver toxicity Yuki Yamagata NIBIOHN

P4-13

 Development of an informatics system for predicting drug-induced liver injury: 2. Drug-induced liver toxicity prediction system using transcriptomics data of human primary hepatocyte Yoshinobu Igarashi Toxicogenomics-informatics project, NIBIOHN

P4-14

 Development of an informatics system for predicting drug-induced liver injury: 3. Bridging for drug-induced hepatotoxicity using in vivo and in vitro gene expression data Yang Zhao molporf, AIST

P4-15

 Development of an informatics system for predicting drug-induced liver injury: 4. QSAR prediction system for drug-induced liver toxicities using adverse drug event database Yoshihiro Uesawa Meiji Pharmaceutical University

P4-16

 Enantiomeric Molecular Recognition of Barbitals in Propofol Binding Site of GABAA Receptor Tomoyoshi Seto Shiga University of Medical Science

*P4-17

 Genome-wide analysis of DNA methylation and gene expression patterns in human iPS cell-derived hepatocytes Seiichi Ishida National Institute of Health Sciences

P4-18

 Integrated analysis for drug toxicities in human using multi-label classification Koki Matsuoka Pharmaceutical Information, Tokushima University

P4-19

 In silico models for predicting repeated dose toxicity using machine learning Tatsuya Ochibe Nagoya City University

*P4-20

 A prediction model for photolytic half-lives of chemicals Yumi Matsuyama Osaka University

*P4-21

 Computational toxicology of cardiomyocyte gel image Kei Kuramoto Daikin Industries, Ltd.

P4-22

 A Pneumatic Pressure-Driven Multi-Throughput Organs-On-A-Chip Taku Satoh AIST

P4-23

 On/off targets based toxicity prediction analysis and Verification Kosuke Negishi Elsevier Japan K.K
（５）上記に属さない先進的研究 (Emerging new technology)

*P5-01

 Thermostability Prediction Model for Protein Single Point Mutations Using Machine Learning Chie Imamura Toyota Central R＆D Labs. Inc.

*P5-02

 Complex Network Approach for Characterization of Protein Secondary Structure Shohei Konno Hokkaido University

*P5-03

 Reconstruction of self-assembly structure of microtubules Ryuzo Azuma Tokyo Institute of Technology

*P5-04

 On Being Scientific Tomokazu Konishi Akita Prefectural University

P5-05

 Using convolutional neural networks plus recurrent neural network, automatic classification of human iPS cell-derived cardiomyocytes extracellular potential waveforms Tetsuo Kitamura Nonclinical Research Center, Drug Development Serv

P5-06

 Rational design of orthogonal gene transcription nano device on DNA origami Takeya Masubuchi CBMS, The University of Tokyo

P5-07

 Graph Neural Networks for Density Functional Theory Masashi Tsubaki AIST

*P5-08

 ChemiSpadon: an SNS-based platform for human-assisted chemical space exploration Kazuki Z Yamamoto Isotope Science Center, University of Tokyo

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