◀◀2024大会「口頭・ポスター発表」に戻る


Poster List

Chem-Bio Informatics Society(CBI) Annual Meeting 2024


update 2024.10.27

<カテゴリー Category>
P01  計算化学(分子計算) Computational Chemistry (Molecular Modeling)
P02  計算化学(分子認識) Computational Chemistry (Molecular Recognition)
P03  データサイエンス Data Science
P04  量子構造生命科学 Quantum-Structural Life Sscience
P05  ADME・毒性 ADMET
P06  バイオインフォマティックス Bioinformatics
P07  創薬応用 Drug Discovery Application
P08  臨床インフォマティクス Clinical Application
P09  分子ロボティクス Molecular Robotics
P10  健康科学 Health Sciences
P11  その他 Others
<ポスター一覧 Poster List>
発表時間 *Duty time
(A)  Oct.29 (Tue)  16:00-17:00 (B)  Oct.29 (Tue)  17:00-18:00
  Oct.30 (Wed) 17:00-18:00   Oct.30 (Wed) 16:00-17:00
  ☆Apply for the Like! Poster Award
Poster No. Title First Author Affiliation Duty time*
  P01 計算化学(分子計算) Computational Chemistry (Molecular Modeling)
P01-01 Hepatitis C Virus Drug Resistance Mechanism: Docking and Molecular Dynamics Study of NS5A-Drug Complex YAXUAN WANG Kagoshima University (A)
P01-02 Generation of Structural Ensemble of Linear Diubiquitin Based on PCS Experiments Yoshiki Yugami the department of science, Osaka Prefecture University (B)
P01-03    Investigation of the utility of steered MD in the prediction of binding affinity: a case study of HSP90 Chisato Kanai INTAGE Healthcare Inc. (A)
P01-04 Cross-reactivity of T cell receptors against HCoV through three-dimensional structure prediction Ao Kikuchi Yokohama City University (B)
P01-05 Prediction Method for Protein-Bound Conformation of Macrocycles Shoya Hamaue Daiichi Sankyo Co., Ltd. (A)
P01-06 Enhanced Prediction of Antigen-Antibody Complex Structures through Aggressive Structural Refinement by AlphaFold2 Seiya Tanaka Department of Applied Physics, Graduate School of Engineering, Nagoya University (B)
P01-07 Deep-Learning model for Predicting the Replacement of Water Molecule upon Ligand Binding Takashi Yoshidome Department of Applied Physics, Graduate School of Engineering, Tohoku University (A)
P01-08 Comprehensive docking simulations using AlphaFold2-based human olfactory receptors for odor prediction
Hirotada Kaneshiro Department of Systems Informatics, Graduate School of Systems Informatics, Kobe University (B)
P01-09    Generative Model for Protein Structural Ensembles Enhanced by Molecular Dynamics Simulation Data  Shinji Iida Kitasato University (A)
P01-10 Epicatechin n-mers (n ≥ 5) adopt more compact conformations than catechin n-mers Toshiaki UEDA Graduate School of Science and Technology, Shinshu University (B)
P01-11 The Computational Study on the Secondary Structure Formation of Nascent Peptides Inside the Ribosome Tunnel with Biomolecular Environments Mimicking Model Takunori Yasuda Institute of Life and Environmental Sciences, University of Tsukuba (A)
P01-12 Kinetic Analysis of Membrane Permeation Process of Cyclic Peptides Using Markov State Models with Molecular Dynamics Simulations Kei Terakura Institute of Science Tokyo (B)
P01-13    Predicting Lysine Reactivity: Insights from Constant-pH MD Simulations and Experimental Correlation Osamu Ichihara Schrödinger KK (A)
P01-14 Protein Tertiary Structure Prediction with Fine-tuned AlphaFold2 for Ligand Virtual Screening Yuki Yasumitsu Institute of Science Tokyo (B)
P01-15 Dynamic Relationship Between the Entrance to the Ligand Binding Site and the Dimer Interface in MAO-B Yoshitaka Tadokoro KINDAI University (A)
P01-16 Conformational study of macrocyclic peptides in solvent by MD simulations to improve their membrane permeability Ekishin Yanagi The University of Tokyo (B)
P01-17 High-precision and Efficient Prediction of Intermolecular Interaction Energies Using Deep Learning on Quantum Chemical Calculation Data Yudai Kobayashi Department of Biomedical Data Intelligence, Graduate School of Medicine, Kyoto University (A)
P01-18 Mechanisms of Type-51 R-body conformational changes revealed by in silico methods Hiroaki Oheda Yokohama City Univ. (B)
P01-19 Molecular simulation analysis for nucleic acids Kenji Yamagishi Nihon University (A)
P01-20 Induced-Fit Posing (IFP): A new pose prediction tool for hit to lead stage of drug discovery Samuel Toba OpenEye, Cadence Molecular Sciences (B)
P01-21 Generation of a suitable structure for SBDD by AlphaFold2 via Genetic Algorithm Parameter Search Keisuke Uchikawa Institute of Science Tokyo (A)
  »ページTOPへ
  P02 計算化学(分子認識) Computational Chemistry (Molecular Recognition)
P02-01 Investigation of the Allosteric Binding Sites of ERK2 by Metadynamics Simulation Hajime Sugiyama Mitsubishi Chemical Corporation (A)
P02-02 PairMap: An Intermediate Insertion Approach to Improve Accuracy in Relative Free Energy Perturbation Calculations of Distant Compound Transformations Kairi Furui Institute of Science Tokyo (B)
P02-03 Fragment Molecular Orbital Calculations for Zinc-Containing smHDAC8 Siyun Wang Graduate school, Osaka university  (A)
P02-04 Interaction Analysis between pHLA and TCR using MD Simulation and Fragment Molecular Orbital Calculation Suzu Itami Kindai University (B)
P02-05 NNP-based Force Field Optimization to Improve RBFEP Performance Junya Yamagishi Preferred Networks (A)
P02-06 SpatialPPI 2.0: Enhancing Protein-Protein Interaction Prediction Through Distance Matrix Analysis Using Link Regression in Graph Attention Networks WENXING HU Tokyo Institute of Technology (B)
P02-07 Development of RIKEN Natural Products Depository Database Xingmei Ouyang RIKEN  (A)
P02-08 Machine learning based prediction of quantum mechanical interaction energy between amino acid residues using fragment molecular orbital method Tomohiro Sato RIKEN  (B)
P02-09 Computational assessment of the binding mode of Verteporfin, an inhibitor targeting the YAP-TEAD protein-protein interaction Yurika Ikegami University of Tsukuba Graduate School  (A)
P02-10 Case studies of deep learning-based molecular docking program in medicinal chemistry Kazuya Osumi Toray Industries, Inc. (B)
P02-11 Binding Affinity Prediction Through Unsupervised Learning of Protein-Ligand MD Trajectories Kodai Igarashi Institute of Science Tokyo (A)
P02-12 Preprocessing of FMO calculations and practical visualization of interaction energies for drug design Hirofumi Watanabe WithMetis Co., Ltd. (B)
P02-13 Prediction of quantum mechanical interactions between the ligand and each amino acid residue in protein-ligand complexes Ryosuke Kita Kyushu university (A)
  P03 データサイエンス Data Science
P03-01 Disease Prediction from Small Sample Gut Microbiome Data Daiki Sakai Yamada Lab, Tokyo Institute of Technology School of Life Science and Technology (A)
P03-02 Biological Age Prediction Using a Deep Neural Network Based on Steroid Metabolic Pathways Zi Wang IPR, Osaka Univ. (B)
P03-03 A deep learning model for predicting chemical-induced rat hepatocellular necrosis using transcriptome data. Kouki Maebara Nagoya City University (A)
P03-04 Reaction-Aware Molecular Optimization Using Conditional Transformer and Reinforcement Learning Shogo Nakamura Tokyo Institute of Technology (B)
P03-05 Computational determination of SMARTS molecular query containment relationships Seiji Matsuoka RIKEN (A)
P03-06 Development of New data analysis platform for medicinal chemist in Daiichi Sankyo Takayuki Serizawa Daiichi Sankyo Co., Ltd. (B)
P03-07 Data augmentation method of chimeric protein sequences for fine-tuning of protein language models  Kei Yoshida Hitachi, Ltd. (A)
P03-08 Predicting Chemical Roles Using Natural Language Processing on Database Descriptions Yuya Koide Yokohama National University (B)
P03-09 Large-scale single nucleus RNA-seq analysis of Lewy body diseases subtypes Supakorn Pongpakdee Osaka University (A)
P03-10 SAR analysis and visualization utilizing a fragment-based approach: Application to a public data analysis of Targeted Protein Degrader Hiroyuki Hakamata Daiichi Sankyo Co., Ltd. (B)
P03-11 CycPeptMP: Development of Membrane Permeability Prediction Model of Cyclic Peptides with Multi-Level Molecular Features and Data Augmentation Jianan Li Institute of Science Tokyo (A)
P03-12 Deep learning-based enzyme screening to identify orphan enzyme genes Keisuke Hirota Institute of Science Tokyo (B)
P03-13    Data-driven design of visible-light photoswitches using structural features Said Byadi Hokkaido University (A)
P03-14    Recent Developments of FMODB in 2024: Efforts Towards Utilization of FMO data Kikuko Kamisaka RIKEN (B)
P03-15 Development of the data management system to acquire the strategic data for AI Miwa Sato Hitachi, Ltd (A)
P03-16    Enhancing Biological Insights with TargetMine: Integration of Genomic Region Annotations Yi-An Chen National Institutes of Biomedical Innovation, Health and Nutrition (B)
P03-17 Natural product-like compound generation with chemical language models Koh Sakano Institute of Science Tokyo (A)
P03-18 Development of an Integrated Machine Learning Model Incorporating Compound-Protein Information for Design and Prediction of Small-Molecule Modulators of PPIs Tsubasa Nagae Yokohama City University (B)
P03-19 REALM: Region-Empowered Antibody Language Model for Antibody Property Prediction Toru Nishino FUJIFILM Corporation (A)
P03-20 Generalized Molecular Representation for Drug Discovery via Molecular Graph Latent Diffusion Autoencoder Daiki Koge Niigata University (B)
P03-21 Data utilization and DX talent development on in-house KNIME platform Toshiyuki Ohfusa Astellas Pharma Inc. (A)
P03-22 Astellas's Digital Transformation for Small Molecule Drug Discovery Research Takanobu Araki Astellas Pharma Inc. (B)
P03-23 Unraveling Microbiome Complexity: A Knowledge Graph Approach to Functional Interpretation in Drug Discovery Hirokazu Nishimura Mitsubishi Tanabe Pharma Corporation (A)
P03-24 Age prediction from DNA methylation data using machine learning Nagisa Matsuo Kanazawa University (B)
P03-25 Exchange System for Glycan Textual Notations Development to Integrate Various Glycan Databases and Improve Search Accuracy Hiromitsu Shimoyama The Noguchi Institute (A)
P03-26    Drug discovery study integrating compound generative AI and molecular docking Noriaki Okimoto RIKEN (B)
P03-27 Spike separation of high-gamma power in ECoG using peak detection Masato Sakagami Kanazawa University (A)
P03-28 Estimation of transmission routes of the COVID-19 BA.1.1.2 variant using McAN and 3D graph visualization Masafumi Saito Kanazawa University (B)
P03-29 A framework for enhanced de novo protein design using deep learning and bayesian optimization Shuto Hayashi Institute of Science Tokyo (A)
P03-30 Directional Graph Modelling for Solution Design and Experiment Automation Yusuke SAKAI RIKEN (B)
  »ページTOPへ
  P04 量子構造生命科学 Quantum-Structural Life Sscience
P04-01 Analysis of Kinase Binding Specificity of Staurosporine using the Fragment Molecular Orbital Method Ruri Mihata Osaka University (A)
P04-02 Dynamical Interaction Energy Analysis of Elastase in Each Reaction State: Insights from Molecular Dynamics and Fragment Molecular Orbital Calculations Shuhei Miyakawa Osaka University (B)
P04-03    Development of the Cryptic Site searching method with Mixed-solvent molecular dynamics and Topological data analyses methods Jun Koseki National Institute of Advanced Industrial Science and Technology (A)
P04-04 Analysis of HS-AFM images of proteins combining MD simulation and machine learning Katsuki Sato Department of Chemistry, Tokyo University of Science (B)
  P05 ADME・毒性 ADMET/toxicity
P05-01 Multi-Task Deep Learning using Graph Convolutional Networks for Predicting the Unbound Fraction in Human, Mouse, and Rat Plasma Harutoshi Kato Mitsubishi Tanabe Pharma Corporation (A)
P05-02 Enhancing the Reliability of Machine Learning Predictions through Quantitative Evaluation of the Applicability Domain: A Case Study of Multi-Task Prediction Model of Unbound Fraction in Human, Mouse, and Rat Plasma Yuki Doi Mitsubishi Tanabe Pharma Corporation (B)
P05-03    Development of tools to enhance the extracting process of ADME activity information from the Common Technical Document (CTD) Masataka Kuroda National Institutes of Biomedical Innovation, Health and Nutrition (A)
P05-04 Improving the performance of prediction models for small datasets of cytochrome P450 inhibition with deep learning ELPRI EKA PERMADI Institute for Protein Research, Osaka University, Japan (B)
P05-05 Addressing Common Metabolism Problems in Drug Discovery with in Silico Methods Sumie Tajima HULINKS Inc. (A)
P05-06 In silico prediction of total clearance, volume of distribution, and half-life with deep learning Ryoko Terada Institute for protein research of Osaka University (B)
P05-07 Unbound Fraction Optimized Method for Predicting Human Pharmacokinetic Clearance: Advanced Allometric Scaling Method and Machine Learning Approach Yuki Umemori Axcekead Tokyo West Partners  (A)
  P06 バイオインフォマティックス Bioinformatics
P06-01 Cell State Analysis of Immune Cells in the Tumor Microenvironment with Deep Learning Jiaxin Li The University of Tokyo (A)
P06-02 A Novel Endometrial Cancer Patient Stratification Considering ARID1A Protein Expression and Function with Effective Use of Multi-omics Data JUNSOO SONG Institute for Protein Research, Osaka University (B)
P06-03 Single-Cell Transcriptome Analysis Reveals Roles of GABA Receptors in the Connectivity of Dorsal-Ventral Motor Neurons in C. elegans Xingran Wang Institute for Protein Research, Osaka University (A)
P06-04 Impact of Intramolecular Hydrogen Bonds on Permeability Glycoprotein Mediated Transportation  Yulong Gou Osaka University, Insitute for Protein Research (B)
P06-05 Improved Method of Predicting Protein Allosteric Site Based on Atomistic Bond-to-bond Interaction by Using GNN Chaowen Ou Tokyo Institute of Technology (A)
P06-06 Development of RNA velocity method using numerical integration of ordinary differential equations Yuki Kobayashi Kyoto University (B)
P06-07 Compound Retrosynthesis Analysis Using Consensus Estimate Akira Shinohara Tokyo Institute of Technology (A)
P06-08 Development of docking simulation with high-speed graph neural network scoring function Kohei Hoashi Tokyo Institute of Technology (B)
P06-09    Investigation of the trends and the potential in drug development for rare and intractable diseases based on the KEGG NETWORK Mao Tanabe National Institutes of Biomedical Innovation, Health and Nutrition (A)
P06-10 Prediction of medium components for bacteria using deep Learning Ryuhi Sato Institute of Science Tokyo (B)
P06-11 Elucidation of Stabilization Mechanisms of Intrabodies Based on Statistical Thermodynamics Koki Hattori Chiba University (A)
  »ページTOPへ
  P07 創薬応用 Drug Discovery Application
P07-01 Development of Pre-Fragment-Based MMP Analysis Toshiaki Watanabe DAIICHI SANKYO CO., LTD. (A)
P07-02 Discovery of a new histone deacetylase 8 inhibitor using machine learning-aided drug screening Yasunobu Yamashita Osaka University (B)
P07-03  Open Source Program Github and Its Application in Drug Discovery Kiyoshi Hasegawa TECHNOPRO R&D company (A)
P07-04 Development of accurate in silico screening protocol based on protein structural fluctuation and drug binding mode Hiroto Terada Graduate School of Science, Osaka Metropolitan University (B)
P07-05 Development of Prediction Models for Membrane Permeability of Cyclic Peptides using 3D Descriptors obtained from Molecular Dynamics Simulations and 2D Descriptors Masatake Sugita Institute of Science Tokyo (A)
P07-06 De novo PROTAC linker design to enhance cell membrane permeability based on a data-driven method Yuki Murakami Yokohama City University (B)
P07-07   Scaling up Binding Free Energy Calculations: Integrating Free Energy Perturbation (FEP) and Active Learning to Prioritize Compound Designs Yunoshin Tamura Preferred Networks (A)
P07-08 A Dirichlet diffusion model for generation of high-quality antimicrobial peptide sequences Koichi Oki Nagoya University (B)
P07-09 Development of a Massive Fluorogenic Probe Library Based on Bayesian Optimization toward the Discovery of Novel Biomarker Enzymes Daiki Ishimoto Laboratory of Chemistry and Biology, Graduate School of Pharmaceutical Sciences, The University of Tokyo (A)
P07-10 Virtual validation and the efficient learning methods exploration in federated learning (FL) for drug development research Ziwei Zhou Institute for Protein Research, Osaka University (B)
P07-11 Structure and Interaction Analysis of Nucleic Acid Encapsulated ssPalm Lipid Nanoparticles by Multiscale Simulation. Naoko Konami Graduate School and School of Pharmaceutical Sciences, Osaka University (A)
P07-12 Natural-Product Screening Toward Discovery of Anti-Aging Glutaminase-1 Inhibitors. An Electronic-Structure Informatics Study Mio Yokoyama Kumamoto University (B)
P07-13 DiffInt: Integrating Explicit Hydrogen Bond Modeling into Diffusion Models for Structure-Based Drug Design Masami Sako Tokyo Institute of Technology (A)
P07-14 QUBO Problem Formulation of Fragment-Based Protein–Compound Flexible Docking Keisuke Yanagisawa Tokyo Institute of Technology (B)
P07-15 Acquisition of Bias Information for Protein-Ligand Docking by Mixed-Solvent Molecular Dynamics Kaho Akaki Institute of Science Tokyo  (A)
P07-16 Development of a compound pre-screening method based on docking of fragments Shimizu Masayoshi Institute of Science Tokyo (B)
P07-17 Report on Participation in the Tox24 Challenge: Construction of a High-Accuracy QSAR Predictive Model for Transthyretin Activity Yuma Iwashita Laboratory of Medical Molecular Analysis, Meiji Pharmaceutical University (A)
P07-18 Lead generation of a V-ATPase inhibitor using molecular generative AI Taiyo Toita Yokohama City University (B)
P07-19 Exploring the Power of Structural Biology on Degrader Discovery Yifan Hu Biortus Biosciences Co. Ltd (A)
P07-20   Constructing a machine learning model for discriminating Urotensin-II receptor inhibitors and its application Kentaro Kawai Setsunan University (B)
P07-21 Reaction-conditioned variational autoencoder model for catalyst generation and catalytic performance prediction Apakorn Kengkanna Institute of Science Tokyo (A)
P07-22 Drug discovery research utilizing BROOD: A Fragment Replacement and Molecular Design tool KOSUKE MINAGAWA Daiichi Sankyo Co., Ltd. (B)
P07-23 A small molecule inhibitor that binds to the unstable state of its target kinase DYRK1A demonstrates slowly dissociation from the complex Sora Suzuki International Graduate Program for Agricultural and Biological Science Selection (A)
P07-24   Correlation Analysis of Excipient Modulated Viscosity of Monoclonal Antibody and Molecular Surface Patch Properties Yoshirou Kimura MOLSIS Inc. (B)
P07-25 Predicting Antibody Stability pH Values from Amino Acid Sequences: Leveraging Protein Language Models for Formulation Optimization Takuya Tsutaoka FUJIFILM Corporation (A)
P07-26   Development of a Platform for Crystal Structure Prediction of Drug Molecules Okimasa Okada Mitsubishi Tanabe Pharma Corporation (B)
P07-27 Automated molecular modeling and property assessment for ADCs Takashi Ikegami MOLSIS Inc. (A)
P07-28 Validation of the reproducibility of hit-to-candidate using ChemTS Tomoki Yonezawa Keio University (B)
P07-29 Automated Hit-to-Lead Optimization Using the SINCHO Protocol and ChemTS Genki Kudo University of Tsukuba (A)
P07-30 Application of Amino-Acid Mapping: Activity Prediction for Drug Discovery Yuka Matsumoto Fujifilm Corporation (B)
P07-31 Efficient Single Step Synthesizable Molecular Design using Wasserstein Autoencoder Jinzhe Zhang Preferred Networks Inc (A)
P07-32 Quantitative Assessment of Protein−Ligand Activity Prediction from 3D Docking Poses for Urate Transporter 1 MARTIN Hokkaido University (B)
P07-33 Development of an efficient compound 3D conformer search system based on relative position of fragments Tomoya Saito Institute of Science Tokyo (A)
P07-34 Molecular Properties Prediction by Contrastive Learning Using Graph Neural Network Koshiro Aoki Institute of Science Tokyo (B)
  »ページTOPへ
  P08 臨床インフォマティクス Clinical Application
P08-01 Predicting clinical laboratory test result related to urine tests in patients with type 2 diabetes mellitus with renal complications using clinical trial data Hiroki Adachi Chugai Pharmaceutical Co., Ltd. (A)
P08-02 Machine learning models for predicting cross-reactivity of beta-lactam antibiotic allergy Shoki Hoshikawa Faculty of Pharmaceutical Sciences, Setsunan University (B)
  P09 分子ロボティクス Molecular Robotics
P09-01    Modular photostable fluorescent DNA blocks for tracking collective movements of motor proteins Ryota Sugie Mie University (A)
P09-02 Size-Selective Capturing of Exosomes Using DNA Tripods Ryosuke Iinuma JSR Life Sciences Corporation (B)
P09-03 Anisotropic Swarming of DNA Modified Microtubules Under UV Light  Chung Wing Chan  Graduate School of Science, Kyoto University (A)
P09-04 De novo protein design of suitable binders for DNA origami-based devices Hisashi Tadakuma ShanghaiTech University (B)
P09-05 Over the Membrane: Study of Nucleic Acid Sequence Transfer Using Cholesterol-Modified DNA Rinka Aoki Graduate School of Engineering, Tohoku University (A)
P09-06    Multi-reconfigurable DNA nanolattice guided by a combination of external stimuli Yuri Kobayashi Mie university (B)
P09-07    Construction of dual-responsive circular DNA origami nanoactuator  Ryoya Sakaguchi Mie University (A)
P09-08 Evaluation of anticancer activity and investigation of cellular uptake mechanism of drug-loaded DNA Origami dendrimers for application to drug delivery system Koichi Tanimoto Kansai University (B)
  P10 健康科学 Health Sciences
P10-01 Decision-making model to enhance subjective well-being through individualized lifestyle modifications based on counterfactual explanation Yunosuke Matsuda Bathclin Corporation (A)
  P11 その他 Others
P11-01 Evaluation of Data-Driven Drug Discovery Approaches: Utilizing Redmine Ticket Management System for Tracking and Analyzing Activities Kosuke Takeuchi DAIICHI SANKYO CO., LTD. (A)
P11-02 Japanese Food Ontology Development Chihiro Higuchi National Institutes of Biomedical Innovation, Health and Nutrition (NIBIOHN)  (B)
P11-03         ** Canceled **  
P11-04 Development of a model to predict the severity of systemic lupus erythematosus using LIFE Study data Kiyohiro Toyofuku Kyushu University (B)
P11-05 Exploring unexpected factors related to glaucoma onset in diabetes patients using LIFE Study data Kaito Sasaki Kyushu University (A)
P11-06 Survival Analysis of Chronic Kidney Disease Using Multi-Regional Data from the LIFE Study Hiromu Matsumoto Kyushu Unviersity (B)
P11-07    Data-driven search for diseases whose patient numbers are associated with weather variability using LIFE study data Kensei Orita Kyushu University (A)
P11-08 Analysis of interactions between fatty acid membranes with pH-dependent phase structures and nucleic acid monomers using Molecular Dynamics simulation Ryoji Abe Tokyo Institute of Technology (B)
P11-09 A Virtual Reality Platform for Molecular Dynamics Based on Unity Engine Yuhui Zhang Tokyo Institute of Technology (A)
P11-10    From Computer-Assisted Routine/Repeated ‘Automation’ to AI-Assisted Future-Oriented ‘Autonomous (Intelligent/Creative)’: Division and Impact of ‘Automation’ and ‘Autonomous’ in Research Contents Kohtaro Yuta In Silico Data,Ltd. (B)

»ページTOPへ