update　2018.9.28
Chem-Bio Informatics Society(CBI) Annual Meeting 2018
＜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 (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）創薬・医療AI (AI for drug discovery and medical treatment)
（６）レギュラトリサイエンス (Regulatory Sciences)
（７）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

 Development status of ABINIT-MP program in 2018 Yuji Mochizuki Rikkyo University ＆ IIS, The University of Tokyo

P1-02

 Ab Initio Molecular Simulations on Specific Interactions Between Amyloid-beta Peptide and Its Ligand Tomoki Shinzato Toyohashi University of Technology

P1-03

 Efficient Implementation of FMO-RI-MP3 method in PAICS Takeshi Ishikawa Nagasaki University

P1-04

 Ligand chirality can affect histidine protonation of vitamin-D receptor: ab initio molecular orbital calculations in water Yuta Terauchi Toyohashi University of Technology

P1-05

 Specific interactions between mycobacterial FtsZ and inhibitors derivatives: molecular docking and ab initio molecular simulations Haruki Sogawa Toyohashi University of Technology

P1-06

 Free energy analysis of β-sheet aggregation by molecular dynamics simulation Keiichi Masutani Osaka University

*P1-07

 Effect of Zn on Aβ Nonamer Aggregates: Molecular Dynamics and Ab Initio Molecular Orbital Calculation Shogo Tomioka Toyohashi University of Technology

P1-08

 Molecular Dynamics Simulations of HIV TAT Protein and Amyloid-β Peptides Kazumi Omata National Center for Global Health and Medicine

P1-09

 Ab initio Molecular Dynamics Simulation of Continuous Production of Organic Molecules in Alkaline Hydrothermal Vents Yukimasa Muraki Kobe University

P1-10

 Is hydrophobic group in osmolyte hydrophilic? : A study by fragment based molecular theory Yukina Uchino Ochanomizu University

P1-11

 Study of regulation mechanism of agonistic / antagonistic activities of vitamin D receptor Ligand-Binding Domain Takafumi Kudo Yokohama City University

P1-12

 In silico protein-protein interaction analysis of axon guidance molecule semaphorin and receptor plexin Erena Shimoji Yokohama City University

*P1-13

 Protein-ligand binding process studied by Markov state model Toru Ekimoto Yokohama City University

P1-14

 Microsecond Molecular Dynamics Simulations of Medium Molecule Drugs and the docking with a target protein Lisa Matsukura BOST, KINDAI

P1-15

 Geometry Optimization Effect of Ligand on Protein-Ligand Binding Energy Calculation Using Fragment Molecular Orbital Method Takao Otsuka RIKEN Center for Biosystems Dynamics Research

*P1-16

 Development of the CHARMM force field for Cyclosporine A Tsutomu Yamane Yokohama City Univ.

P1-17

 Free energy based structural refinement Yoshiaki Tanida Fujitsu Laboratories Ltd.

P1-18

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

*P1-19

 Structural basis for pH-dependent ferric ion coordination modes of TtFbpA, the periplasmic subunit of an ABC-type iron transporter from Thermus thermophilus HB8 Peng Lu Department of Applied Biological Chemistry, UTokyo

*P1-20

 How proteins recognize a phosphorylated amino acid: Comparative studies of an antibody and the other protein families Raiji Kawade Dep. of Bioeng. Sch. of Eng. Univ. of Tokyo

*P1-21

 Non-empirical Coarse-grained Simulations for Lipid Bilayers and Proteins Koji Okuwaki Rikkyo University

P1-22

 Energy analysis of mixtures of associated liquids and non-associated liquids using microcalorimetry and molecular dynamics simulation Masao Fujisawa Dept. of Biotech. Sci., Kindai University

P1-23

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

*P1-24

 FMO Study on the Effects of Phosphorylation in Janus Kinase (JAK) on Ligand Binding Takahiro Hirata Kobe University
（２）インシリコ創薬 (In silico drug discovery)

*P2-01

 Design of Anti-Cancer Peptides with Counterpropagation Artificial Neural Networks Miyabi Hishinuma Tokyo Institute of Technology

P2-02

 A newly developed method based on AI-oriented amino acid interaction mapping (AI-AAM) for efficient virtual scaffold hopping Kyosuke Tsumura Fujifilm Corporation

*P2-03

 Structure Information Management System in Asahi Kasei Pharma Kazufumi Ohkawa Asahi Kasei Pharma Corporation

*P2-04

 Implementation of protein-ligand docking engine sievgene_M for many- and multi-core processors Takanori Sugihara Japan Biological Informatics Consortium

*P2-05

 Bandit Ensemble FMO for Protein-Ligand Binding Affinity Predictions Kenichiro Takaba Asahi Kasei Pharma Corporation

P2-06

 Rapid and Accessible In-silico Macrocycle Design Giovanna Tedesco Cresset

P2-07

 A web-based application for the visualization and exploration of the SAR matrix Atsushi Yoshimori Institute for Theoretical Medicine, Inc.

P2-08

 Peptide Docking Method using a Coarse-grained Potential Sho Matsumoto Toyohashi University of Technology

P2-09

 Current status of myPresto computer-aided drug development suite Tadaaki Mashimo N2PC

P2-10

 Molecular Block Inserting: A Simple and Fast Algorithm for Efficient Generation of Ring Conformations Hajime Sugiyama FUJITSU LIMITED

P2-11

 Comprehensive Protein-Ligand Interaction Analysis: FMO Calculation on the complexes of a Human Protease Renin and its Inhibitors Yoichiro Yagi Okayama University of Science

P2-12

 Use of the multilayer fragment molecular orbital method to predict the rank order of protein-ligand binding affinities: A case study using tankyrase2 inhibitors Noriaki Okimoto RIKEN, Center for Biosystems Dynamics Research

P2-13

 Prediction of the synthetic accessibility of organic compounds using computational technology Kentaro Takai Fujitsu Limited

*P2-14

 A Concept of Automated Lead Optimization Method by Compound Property Enhancement and Learning to Rank Nobuaki Yasuo Tokyo Institute of Technology

P2-15

 Establishment of a Method for Analyzing Transcriptional Regulatory Mechanisms of Genes Grouped by Orthogonal Linear Separation Analysis (OLSA) Shotaro Maedera The University of Tokyo

*P2-16

 Statistical analysis of inter- and intramolecular interactions for drug design based on FMO database Chiduru Watanabe RIKEN Center for Biosystems Dynamics Research

P2-17

 Development of FMO database and its recent updates Daisuke Takaya RIKEN Center for Biosystems Dynamics Research

*P2-18

 Subtype specificity analysis of estrogen receptor using fragment molecular orbital method Yuya Seki Hoshi University

P2-19

 Application of molecular dynamics simulation in drug design: case study of tankyrase2 Yoshinori Hirano RIKEN BDR

P2-20

 Bioisosteric conversion based on electrostatic potential Shunpei Nagase RIKEN Center for Biosystems Dynamics Research

P2-21

 Toward Rational State-Selective Stabilization of GPCR using Computational Protein Design Strategy Masaya Mitsumoto ExCELLs, NINS, SOKENDAI

P2-22

 Development of new ranking method based on MMGBSA for Virtual Screening Naoya Asada SHIONOGI ＆ CO., LTD.

*P2-23

 Data Analysis Toolkits of Fragment Molecular Orbital Calculations to Visualize Interaction Energies Using the GUI Plugin for PyMOL Takaki Tokiwa Tohoku University

P2-24

 Theoretical Interaction Analysis between Muscarinic acetylcholine receptors and Nobiletin by using fragment molecular orbital calculations Kanade Shimizu Dept. of Chem., Rikkyo Univ.

P2-25

 Interaction analysis of selective JAK inhibitors by the FMO method Yuma Handa Hoshi University

P2-26

 Computational Analysis of Potential Compounds bound to GPR35 by using Fragment Molecular Orbital Calculations Yuta Yamamoto Dept. of Chem., Rikkyo Univ.

P2-27

 Site Identification by Ligand Competitive Saturation (SILCS) reproduces experimental binding trends for 31 TrmD ligands Clinton Threlfall SilcsBio, LLC.
（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

 Consideration of excessive metabolites on dynamical analysis of bacterial secondary metabolic pathways Daisuke Tominaga AIST

P3-02

 Pathway prediction of natural products by reverse synthetic analysis Tsubasa Matsumoto Tokyo Institute of Technology

P3-03

 Prediction of biosynthetic building blocks in complicated natural products Kohei Amano Tokyo Institute of Technology

P3-04

 Morphology-based analysis of myoblasts for prediction of myotube formation Kei Yoshida Nagoya University

*P3-05

 Development of Image Cell Picker for Cancer Spheroid Analysis Hirohito Kato Nagoya University

*P3-06

 Adding trans-omics analysis features to TargetMine Tatsuya Kameyama NIBIOHN, Osaka university

P3-07

 A Study of Transcription Factor Network to Distinguish the Difference of Normal and Cancer Cells Bharata Kalbuaji Tokyo Institute of Technology

P3-08

 Modeling and simulations of the kinetics of antigens and antibodies towards personalized medicine for allergies Mizuka Komatsu Kobe University

*P3-09

 Three-dimensional Loop Fragment Analysis of Proteins Focused on Neighboring Ligands Hiroaki Kato National Institute of Technology, Hiroshima Col.

P3-10

 Literature-based functional network predictor for Down-Syndrome Kazunori Hamada National Institute of Technology, Kisarazu College

P3-11

 Orthogonal Linear Separation Analysis (OLSA): an Approach to Decompose the Complex Effects of a Drug to Understand Its Pharmacological Properties Tadahaya Mizuno the University of Tokyo

P3-12

 Investigation of the common sequence-structural patterns in different folds through cross-profile comparison and molecular dynamics simulation Yu Yamamori National Institute of Advanced Industrial Science

*P3-14

 Kampo drug repositioning: Analysis of the mode-of-action and prediction of new indications of Kampo medicines Ryusuke Sawada Kyushu University
（４）医薬品研究とADMET (Information and computing approach for drug design and ADMET study)

P4-01

 Modelling Neonatal and MODY Diabetes in vitro Using iPS Cell-Derived Human Pancreatic Beta Cells Filipa Soares DefiniGEN Ltd.

*P4-02

 Development of an in vitro evaluation system for drug-induced hepatotoxicity using PXB-cells® Mutsumi Inamatsu PhoenixBio Co., LTD.

P4-03

 Implementation of PRED subroutine of NONMEM 7 for versatile pharmacokinetic analysis using fast inversion of Laplace transform (FILT) Ryota Jin Chiba University

P4-04

 Development of an informatics system for diversity of compound library Yugo Shimizu Keio University

*P4-05

 Development of a pharmacokinetics prediction system using multiscale integrated modeling: 8. Web application and database consisting of curated public data and newly acquired experimental data Hitoshi Kawashima NIBIOHN

P4-06

 Development of a pharmacokinetics prediction system using multiscale integrated modeling: 9. Development of Regression Model of Unbound Fraction to Brain Homogenate from Chemical Structure Tsuyoshi Esaki NIBIOHN

P4-07

 Development of a pharmacokinetics prediction system using multiscale integrated modeling:10. Prediction of renal clearance in humanutilizing structural information Reiko Watanabe NIBIOHN

P4-08

 Development of a pharmacokinetics prediction system using multiscale integrated modeling:11. Prediction of sites of drug metabolism by CYP3A4 by molecular simulation Hiroaki Saito RIKEN Center for Biosystems Dynamics Research

P4-09

 Development of a pharmacokinetics prediction system using multiscale integrated modeling: 12. Evaluation of the functionalities and the performance of the revised custom SoC LSI Gentaro Morimoto RIKEN

P4-10

 Development of an informatics system for predicting cardiotoxicity: 4. Update of integrated cardiotoxicity database Hitomi Yuki RIKEN Center for Biosystems Dynamics Research

*P4-11

 Development of an informatics system for predicting cardiotoxicity: 5. Quantitative model for hERG blocking small molecules based on the integrated database Tomohiro Sato RIKEN Center for Biosystems Dynamics Research

*P4-12

 Use of Markov Chain Monte Carlo Method to Integrate In Vitro ＆ In Vivo Data for Prediction of Drug Interactions Caused by Inhibition of Multiple CYP Species Shizuka Hozuki Chiba University

*P4-13

 Individual data analysis of patients participated in clinical studies: relationship between longitudinal changes in cardiac functions and mortality risk in CHF Sayuri Guro Chiba University

P4-14

 Model-based meta-analysis of the relationship between HbA1c change and urinary glucose excretion in subjects treated with six SGLT2 inhibitors aiming early prediction of efficacy in drug development Ayana Ishikawa Chiba University

P4-15

 Evaluation of correlation of newly developing noninvasive cell culture profiling system based on LC-MS/MS measurement of medium components to the functional changes during cell culture Ryuya Fuji National Institute of Health Sciences

P4-16

 Characterization of human hepatocytes isolated from chimeric mice with humanized liver (PXB-cells) by DNA microarray analysis for the evaluation of the applicability to cell-based drug safety tests Shinichiro Horiuchi National Institute of Health Sciences
（５）創薬・医療AI (AI for drug discovery and medical treatment)

P5-01

 AI for Chemistry Optimisation: Combining Machine Learning and Domain Knowledge Matthew Segall Optibrium Ltd.

*P5-02

 Development of Computer Aided Retrosynthesis system Takayuki Serizawa Asahi KASEI Pharma corporation

P5-03

 In silico Prediction of Severe Cutaneous Adverse Drug Reactions Based on the Adverse Event Reporting Database Kazuyuki Ohya Nagoya City University

P5-04

 Analyzing Deep Neural Networks on Molecular Activity Prediction using Cross Validation Approach Yoshiki Kato Toyohashi University of Technology

*P5-05

 Deep-learning of cancer stem cell morphology for anti-cancer stem cell molecule screening Sakae Nishisako Tokyo University of Technology

*P5-06

 Simulation study comparing non-linear mixed-effect modeling and machine learning: efficient integration of individual patient-level data from multiple clinical trials Hideki Yoshioka Chiba University

P5-07

 Auto Cell Image Classification System for Micronucleus Assay by Deep Learning Hiroshi Ueda Toray Industries, Inc.

P5-08

 Toward AI-based Molecular Force Fields Koichiro Kato Mizuho Information ＆ Research Institute, Inc.

P5-09

 Effects of single mutations on STING activation Yuko Tsuchiya AIRC, AIST

P5-10

 Deep Learning-aided Label-free, Non-invasive Method for Live/dead Cell Discrimination and Counting Yuta Kawamura Nagahama Institute of Bio-Science and Technology

P5-11

 Investigation of general physical observation method of monkeys using deep learning Yosuke Ochiai LSI Medience Corporation

P5-12

 Development of Template-Based Protein Structure Modeling Method Using Deep-Autoencoder with a Denoising Algorithm Masaya Furue BOST, KINDAI Univ.

*P5-13

 Three-dimensional Quantitative Structure-Activity Relationship Analysis using Convolutional Neural Network Hirotomo Moriwaki RIKEN Center for Biosystems Dynamics Research

P5-14

 Text mining for expand coverage/combination therapy/adverse effect about immune checkpoint blockade Kosuke Negishi Elsevier Japan K.K

*P5-15

 ChemAtlas: chemical space extractor Tetsuro KITAJIMA Research Institute of Systems Planning Inc.

*P5-16

 Using domain-specific vocabulary to detect multiple-word phrases to improve word2vec embedding performance in Medical literature Attayeb Mohsen NIBIOHN

P5-17

 Development of a novel linear notation of chemical compounds for deep learning JUANJUAN LU Tokyo Institute of Technology

P5-18

 Development of interatomic potential building package based on artificial neural network and an application for the alkaline deep sea hydrothermal vent environments Kota Endo Kobe University

*P5-19

 Prediction of toxicity through the chemical space generated by deep learning Yoshinori Wakabayashi BY-HEX LLP

*P5-20

 Performance Evaluation of Compound-Protein Interaction Prediction using Graph Convolutional Network Hiroaki Iwata Kyoto University
（６）レギュラトリサイエンス (Regulatory Sciences)

*P6-01

 Universal Read-Across Approach To Predict Toxicities Hirohisa Nagahori Sumitomo Chemical

P6-02

 Application of association rule mining in adverse event reporting system Shiori Hasegawa Gifu Pharmaceutical University

*P6-03

 Quantitative Structure-Activity Relationship (QSAR) analysis using deep learning based on Deep Snap, a novel molecular image input technique Yasunari Matsuzaka Dep. of Med. Mol. Informatics, Meiji Pharm. Univ.

P6-04

 Co-Creation and Communication for Real-Time Technology Assessment (CoRTTA) on Molecular Robotics Ryuma Shineha Seijo University

P6-05

 Boundary Work of Risk: A Case Study on a Molecular Robotics Laboratory in Japan Ken Kawamura Seijo University

P6-06

 Overview of Molecular Robot Ethics Akihiko Konagaya Tokyo Institute of Technology

P6-07

 Comparison of health hazard reporting of conventional food poisoning and designated ingredient containing food by Food Sanitation Law of Japan Mitsuo Saito Institute for Health Vigilance

P6-08

 Formulating Ethical Principles of Molecular Robotics (ver. 1.1) Naoto Kawahara Kyushu University
（７）上記に属さない先進的研究 (Emerging new technology)

P7-01

 Refined method for designing functional siRNAs specific for any genes in mammalian cells Yoshiaki Kobayashi Dept of Biol Sci, University of Tokyo

P7-02

 Analyzing Co-author Networks to Search for Young Promising Researchers in Biological Science Fields Hiroto Inoue Tokyo Denki University

*P7-03

 Profiling of FFPE Tumor Samples by ChIP-Seq Masato Yonezawa Active Motif, Inc. Carlsbad CA, USA

P7-04

 Novel mechanism of lung cancer stem cells growth by tobacco-specific nitrosamine NNK Naoya Hirata Div. Pharmacol. NIHS

P7-05

 Immune system simulation based on multi-agent model Hiromichi Tsurui Department of Pathology, Juntendo University

*P7-06

 Simulation study of 3D-reconstruction of large biomolecule from the diffraction images obtained by X-ray free electron laser experiment Miki Nakano RIKEN Center for Computational Science

*P7-07

 Image-based Morphological Analysis for Visualization and Optimization of Stem Cell Culture Masaya Fujitani Nagoya university

P7-08

 Development of Mixed Reality-based Protein and Ligand Tertiary Structure Visualization System Atsushi Koyama Tokyo Institute of Technology

*P7-09

 Interactive Molecular Scale Soft Matter Simulation in VR Gregory Gutmann Tokyo Institute of Technology

*P7-10

 All-atom molecular dynamics simulation approach to film supported DNA origami in water Ryuzo Azuma Tokyo Institute of Technology

P7-11

 Self-Assembly of a Flexible Multi-Joint Ring Motif Shiyun Liu Tohoku University

P7-12

 Integrated gene logic-chip functioning in an artificial cell Takeya Masubuchi GSFS, The Univ Tokyo

P7-13

 Design of a new reaction diffusion system for pattern formation in hydrogel medium Keita Abe Tohoku University

P7-14

 Chain aggregation of liposomes through DNA Hairpin assembly Yuto Otaki Tohoku University

P7-15

 Improved the conjugation yield between AuNP and thiol group in DNA origami by solution freezing Shumpei Ishikawa Dept. Chem. Mater. Eng., Kansai University

P7-16

 Toward automatic-control of motility-protein crowds by DNA circuit Shosei Ichiseki Graduate School of Engineering, Tohoku University

P7-17

 Single molecule real-time observation of dynamically functioning DNA origami molecular machines Yuta Yamasaki Dept. of Chem. and Mater. Eng, Kansai University

*P7-18

 Making pores on biomembrane using DNA origami:Design and evaluation of φ12 nm artificial channel Shoji Iwabuchi Tohoku University

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