ポスター発表リスト Poster Presentation List
発表
氏名
所属
番号
No.
Name
Affiliation
分子認識と分子計算
Moleuclar recognition and Molecular modelingP01-01✫ Kairi Furui
Tokyo Institute of Technology✫Apply for the Like! Poster Award
演題名
Title of Presentation

発表日

発表時間

Poster Day Poster Time

Design of scalable perturbation maps for relative free
October 24energy calculations(Tue)
P01-02✫ Marin Yokomine
Graduate School of Engineering, In silico screening of protein-protein interaction
October 24
The University of Tokyo
inhibitors using oligo(N-methylalanine) as a scaffold(Tue)P01-03✫ Mariko Ibara
Kindai University
Interaction analysis of Keap1 and the inhibitors using
October 25
Fragment Molecular Orbital Method.
(Wed)
P01-04 Shun Sakuraba
National Institutes for Quantum FEP-suite: free-energy calculation pipelines for
October 25
Sciencebiomolecules(Wed)
P01-05✫ Sota Tanaka
School of Pharmaceutical
Construction of a system for predicting the activity ofOctober 24
Sciences, Osaka University
low-molecular-weight compounds using FMO(Tue)calculations
P01-06✫ Tomoya Nabetani Yokohama city university
Evaluation of MD-based high-throughput screening
October 24
methods using supercomputer Fugaku(Tue)P01-07✫ Yukina Nakai
Graduate School of Medical Life Binding Pathway of Hydroxycarboxylic acid receptor 2 October 25
Science, Yokohama City
(HCAR2) ― Niacin Explored by Tree-Search Molecular (Wed)
University
Dynamics (TS-MD)
P01-08✫ Shinji Iida
Kitasato University
Exploring Cryptic Binding Sites through Noble Gas
October 25
Interactions(Wed)
P01-09 Hirofumi Watanabe WithMetis Co., Ltd.
Practical visualization of interaction energies by FMO
October 24
for drug design II: Updates and improvements(Tue)
P01-10✫ Hiroto Asano
Osaka University
Applicabilities of Neural Network Potential to Predict
October 24
ligand-RNA Interactions(Tue)
P01-11✫ Kenta Kamimura
Hoshi University
Computational Interaction analysis between
October 25
Interleukin10 and Interleukin10 receptor Using the(Wed)
Fragment Molecular Orbital Method
P01-12✫ Toma Miyagishi
School of Pharmaceutical
Interaction analysis of IL-10 receptor complex using
October 25
Sciences, Osaka University
MD and FMO calculations(Wed)
P01-13✫ Ozora Kudo
Nihon University
Conformational behavior, dynamics, and affinity ofOctober 24
A18-modified aptamers toward human Immunoglobulin (Tue)G
P01-14✫ Shu Ono
School of Pharmaceutical
Structure and interaction analysis of complexes between October 24
Sciences, Osaka University
BzDANP and bulged RNAs using NMR and dynamical(Tue)
FMO calculation
P01-15✫ Kowit
筑波大学
Finding Potent HIV-1 Protease Inhibitors throughOctober 25
Hengphasatporn
FMO-Guided Drug Design(Wed)
計算化学（分子計算） / 創薬応用
Computational Chemistry (Molecular Modeling) / Drug Discovery Application
P02-01✫ Kentaro Takai
Fujitsu Ltd.
Comparing predicted structures of cyclic peptides in
October 25
solvent to experimentally measured structures in(Wed)complexP02-02✫ Seigo Yumura
Osaka Metropolitan University
Conserved gatekeeper methionine determines
October 24
accessibility to the ATP-sites and selectivity among(Tue)
MAP2K1/4/7
P02-03✫ Yuki Shimizu
Kyoto University
Protein Dynamics Prediction using Video Prediction AI: October 24
An Alternative to Traditional MD Simulations(Tue)
P02-04✫ Mark McGann
OpenEye, Cadence Molecular
FastROCS Plus in Orion®: Not Just Ligand-Based
October 25
Sciences
Virtual Screening in Billion Scale(Wed)
P02-05✫ Ryuichiro Hara
CressetValidation of Docking against an Ensemble of Molecular October 25
Dynamics Snapshots(Wed)
P02-06✫ Chie Motono
National Institute of Advanced
A search method for novel protein functional site based October 24
Industrial Science andon the spatial distribution of disease-associated(Tue)
Technology (AIST)
missense variants
P02-07✫ Hajime Sugiyama Mitsubishi Chemical Corporation Insight into the Binding Modes of Allosteric ERK2
October 24
Inhibitors using Metadynamics Simulations(Tue)
P02-08✫ Junya Yamagishi
Preferred Networks
Evaluation of Neural Network Potentials on Drug-like
October 25
Molecules and Applications in Drug Discovery(Wed)
P02-09 Mizuki Takemoto Preferred Networks Inc.
Development of free energy calculation pipeline in
October 25
Preferred Networks(Wed)
P02-10✫ KeisukeTokyo Institute of Technology
Quantitative Estimation of Protein-Chemical
October 24
Yanagisawa
Substructure Interaction with Inverse Mixed-Solvent(Tue)
Molecular Dynamics Simulation
P02-11✫ Genki Kudo
University of Tsukuba
Comprehensive structual analysis of PROTAC mediated October 24
ternary complexes using enhanced conformational(Tue)sampling methods
P02-12✫ Uika Koshimizu
Dept. of Chemistry &Discovery and evaluation of potent covalent inhibitors
October 25
Biochemistry, School oftargeting SARS-CoV-2 main protease by hybrid in silico (Wed)Advanced Science anddrug study
Engineering, Waseda Univ

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ケムインフォマティクス・機械学習/AIによる創薬研究
Cheminformatics, machine learning, AI-based drug discovery
P03-01✫ Mariko Yokogawa Keio University
P03-02✫ Toshiaki Watanabe DAIICHI SANKYO CO., LTD.
P03-03✫ Wenxing Hu

Tokyo Institute of Technology

P03-04INTAGE Healthcare Inc.

Chisato Kanai

P03-05✫ Yusuke Tateishi
P03-06✫ Yusuke Tsutsumi

Graduate School of Science andTechnology, Kumamoto
University
Kumamoto University

P03-07✫ Jun Nakabayashi

Analysis Technology Center,
FUJIFILM Corporation

P03-08✫ Ryuto Koyagi

Tokyo Institute of Technology

P03-09✫ Hiroaki Iwata

Kyoto University

P03-10✫ Taisei Kakibuchi

Fujitsu Ltd.

P03-11✫ Yasuhiro Yoshikai

Graduate School of
Pharmaceutical Sciences, The
University of Tokyo
RIKEN Center for Biosystems
Dynamics Research
Kobe University

P03-12

Kikuko Kamisaka

P03-13✫ Shuya Nakata
P03-14✫ Apakorn
Kengkanna
データサイエンス
Data science
P04-01✫ Chihiro Higuchi

Tokyo Institute of Technology

Discovery of the middle-sized compounds inhibiting the
SARS-CoV-2 viral entry, using in silico approach and
NMR analysis
Development of Chemical Similarity Search Tool for
Hit-Expansion Research.
Spatial Predictions of Protein-Protein Interaction with
AlphaFold Multimer
Optimization of DDR1 inhibitor with a desired
Pharmacophore using Deep Reinforcement Learning
Natural Product Drug Discovery by Electronic-Structure
Informatics: Search for Novel -glucosidase Inhibitors

October 25 16:15-17:00(Wed)
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Computational-Model-Based Machine-Learning
October 24
Prediction of Regioselectivity in Organic Reactions:(Tue)Application to Electrophilic Attach to Quinone
Derivatives
AI-AAM. Increasing the number of active compounds
October 24
with various scaffolds and substituents from one active (Tue)compoundPrediction of gut microbiota from
October 25
questionnaire data using machine learning(Wed)
A New Molecular Generation Model Combining Deep
October 25
Learning and Reinforcement Learning(Wed)
Explainable AI Analysis for Accelerating Drug Discovery October 24
of Sequence Modalities.
(Tue)
Investigation on the Transformer’s learning process of October 24
chemical structure comprehension(Tue)

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Recent developments of FMODB: Enhancement of
October 25 15:30-16:15
search functionality(Wed)
Composing Property-Specific SMILES Language Models October 25 16:15-17:00
for Multi-Objective Drug-Like Molecule Generation(Wed)
Enhancing Model Learning and Interpretation Using
October 24 15:30-16:15
Multiple Molecular Graph Representations for Compound (Tue)Property and Activity Prediction

National Institutes of Biomedical Japanese food ontology and knowledge graph as its
Innovation, Health and Nutrition application(NIBIOHN)
P04-02✫ Kosuke Takeuchi
DAIICHI SANKYO CO., LTD.
Development of efficient process to extract SAR
knowledge from literature by using CCR algorithm
P04-03✫ Atsushi
WorldFusion Co,. Ltd.
Classification and Comparison of Gene-Disease
Midorikawa
Associations using BioBERT and PubMedBERT on
GeneRIF Data
P04-04 Shuya Ikeda
Database Center for Life Science TogoID: ID conversion service as a basis for life science
database integration
P04-05✫ MARTIN Osaka University
Prediction of Xanthine Oxidase Inhibitors using Graph
Neural Network
P04-06✫ Yuki Moriya
ROIS-DS
TogoDX/Human: An application for integrated
exploration of human-related data
P04-07✫ Shumpei Nemoto The University of Tokyo
Elucidation of CLM-based deep generative model withhigh translation accuracy as a generator of virtual
chemical libraries with diverse structures
P04-08✫ Shuichi Kawashima Research Organization ofAdvancements in the RDF portal: Enriching
Information and Systems
cheminformatics insights
P04-09✫ Thanawat
Kanazawa University
3D packing for enhancing extended depth of field
Tangpornpisit
microscopy images
分子ロボティクス
Molecular Robotics
P05-01✫ Yuki Minamide
Kansai University
Long-range energy transfer using DNA-scaffolded
BRET system
P05-02✫ Shogo Kai
Sch. Comp. Sci. Syst. Eng.,
Regulation of spatiotemporal formation of DNA droplets
KyutechP05-03✫ Hiroaki Ohno
Sch. Comp. Sci. Syst. Eng.,
Phase-separated microstructures withKyutechsequence-designed DNA and peptides
創薬応用Drug Discovery Application
P06-01 Masataka Kuroda National Institutes of Biomedical Miné Tools Common: Open Platform to Accelerate Drug
Innovation, Health and Nutrition Discovery
P06-02 Mao Tanabe
National Institutes of Biomedical Application of AI-AAM, an in silico scaffold hopping
Innovation, Health and Nutrition method, to the drugs for rare and intractable diseases

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P06-03

Kentaro Kawai

P06-04✫ Yusuke Tateno

Setsunan University
SHIONOGI & CO., LTD.

P06-05

Atsushi Yoshimori Institute for Theoretical
Medicine, Inc.
P06-06✫ Keisuke Uchikawa Tokyo Institute of Technology
P06-07✫ Hiroki Anzai

The University of Tokyo

P06-08✫ Kazuma Kaitoh

Nagoya University

P06-09✫ Ryosuke
Nagasawa

Tohoku Univ.

P06-10✫ Koujin Kojima

Keio University Graduate Schoolof Pharmaceutical Sciences

ADME・毒性
ADMET
P07-01✫ Kaoru Takadera

Development of a model for predicting binding poses of October 25
ROR inhibitors using machine learning with ligand(Wed)coordinate profile.
Development of a web based de novo design tool for
October 24
medicinal chemists(Tue)Web-based system for detecting SAR transfer events
October 24
from SAR progression data of different targets(Tue)
Identifying suitable AlphaFold2 protein structure models October 25
for improved structure-based virtual screening(Wed)
The construction of vNAR library by cDNA display
October 25
system for application to drug discovery(Wed)
Chemical Space Analysis for Cytochrome P450–Induced October 24
Orphan Nuclear Receptors Ligands(Tue)
Development of novel fluorescent indicators to discover October 24
new RNA-targeting small molecules in FID assay driven (Tue)by large-scale profiles of RNA-indicator interactions
Structural basis of the inhibition of the Keap1-Nrf2
October 25
interaction by novel PPI inhibitors discovered by(Wed)machine learning

Institute for Protein Research,
Osaka University
Daiichi Sankyo Co., Ltd.

In silico regression modelling to predict the transport
inhibitory activity of Breast Cancer Resistant Protein
P07-02✫ Kan Shiraishi
Automation of building ML prediction models using
in-house data and development of prediction result
response applications
P07-03✫ Yuki Umemori
TEIJIN PHARMA LIMITED
Novel in silico model to predict the risk of covalentbinding and investigation of important substructuresusing by Message Passing Neural Network
P07-04✫ Koji Jojima
Chemicals Evaluation andDevelopment of the classification model to predict the
Research Institute, Japanpotential of chemical reactivity to cysteine using the
combination of two machine learning algorithms
P07-05 Yuto Itami
National Institute for
Performance Evaluation for Algal Acute and Chronic
Environmental Studies
Toxicity Prediction of QSAR Model “KATE2020 ver.
4.1”
P07-06✫ Hitoshi Kawashima National Institutes of Biomedical An Attempt to Modify Training Datasets Containing
Innovation, Health and Nutrition Inequality Signs for Machine Learning
P07-07✫ Fukino Kono
Faculty of Pharmacy, Kanazawa Physiologically based pharmacokinetic model to explain
University
multiple peaks in plasma concentration profile of an
anticancer drug regorafenib
P07-08✫ Shoma Ito
Kyoto University
Exploring Chemical Structural Insights of ADME
Properties via Interpretable Deep Learning
P07-09✫ Kei Kinoshita
Graduate School of
Establishment of in silico prediction model for skin
Pharmaceutical Sciences,sensitization aiming for practical application
Nagoya City University
量子構造生命科学/Computer-Aided Drug Design
Quantum-Structural Life Science/Computer-Aided Drug Design
P08-01✫ Victoire M. L.
Iktos
Structure-guided de novo drug design using deep
Cachoux
generative modeling: Discovery of a new lead series in
only 3 DMTA cycles
P08-02 Shota Uehara
Shionogi & Co., Ltd.
An Approach to Hit Compound Discovery in Shionogi:
Ultra-Large Scale Virtual Screening of Synthesizable
Compound Libraries.
P08-03 Masao Fujisawa
Kindai University
Solvation Gibbs energies of cyclodextrins
P08-04

Yoshirou Kimura

MOLSIS Inc.

In silico protein design based on genetic algorithm

P08-05

Kyosuke Tsumura

FUJIFILM Corporation

Molecular design method of cyclic peptide inhibitorswith cell membrane permeability, and its application to
the development of MDMX-p53 inhibitor
Improvement of ligand binding affinity prediction basedon fair dataset partitioning by bias reduction
Physiologically based pharmacokinetic model describing
disposition after repeated oral ingestion ofergothioneine, a food-derived amino acid withneurogenesis activity
Evaluation of the ability of 3D-RISM theory to identify
the correct binding mode of small molecule ligands
Design of cyclic peptides targeting protein-protein
interactions using AlphaFold
PROTAC molecular linker design using fragment linking
methodEfficient enzyme discovery from microbial genedatabases and molecular surface features of 3D
structures

P08-06✫ Nozomu Yamazaki Tokyo Institute of Technology
P08-07✫ Yudai Araragi

Faculty of Pharmacy, Kanazawa
University

P08-08Masatake Sugita

Tokyo Institute of Technology

P08-09✫ Masahito Ohue

Tokyo Institute of Technology

P08-10✫ Ryota Ishizawa

Tokyo Institute of Technology

P08-11

bitBiome, Inc.

Shigeru Sakurai

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P08-12✫ Kosuke Maruyama National Cancer Center Research Development of a 3D-structure-based drug response
October 25
Institutemodel to help annotating kinase mutations for precision (Wed)medicine
P08-13✫ Daiki Odajima
Hoshi University
Evaluation of binding properties between metabolic
October 24
glutamate receptor 5 and ligand using fragment(Tue)molecular orbital method
P08-14✫ Keinoshin Togashi Tokyo Institute of Technology
Docking prediction of cyclic peptide-protein complex by October 24
AlphaFold Multimer with cyclic offset(Tue)
P08-15✫ Takumi Hirao
University of Tsukuba
Application of Parallel Cascade Selection Molecular
October 25
Dynamics for generating virtual screening models(Wed)
P08-16 Yifan Hu
Wuxi Biortus Biosciences Co.,
Cryo-EM structures of mitochondrial ABC transporter
October 25
Ltd.
ABCB10 in apo and biliverdin-bound form
(Wed)
バイオインフォマティクス
Bioinformatics
P09-01✫ Mari Nogami Itoh National Institute of Biomedical Integrated network analysis combining EV’s
October 24
Innovation, Health and Nutrition proteomics and serum/urine metabolomics to explore(Tue)
IPF-specific pathways
P09-02✫ Kazuma Hamada
Faculty of Pharmaceutical
Identification of upstream factors that regulate
October 24
Sciences, Teikyo Heisei
susceptibility to drug-induced mitochondrial toxicity in (Tue)University
NAFLD
P09-03✫ Yi-An Chen
National Institutes of Biomedical Development of a large-scale database for microbiome October 25
Innovation, Health and Nutrition and phenotypic data
(Wed)
P09-04✫ Ayaka Mae
Osaka University Graduate
A Graph Based Method of Pattern Mining for Spatial
October 25
School of Information Science
Transcriptome Data
(Wed)
and Technology
P09-05 Takashi Amisaki
Tottori University
Using Inter/Intra-Ensemble Variability for Exploring
October 24
Dynamics and Heterogeneity of Protein Conformations (Tue)P09-06✫ Chiharu Konda
OpenEye, Cadence Molecular
AbXtract™ in Orion -Antibody Discovery in the Cloud- October 24
Sciences(Tue)
P09-07✫ Marina Kawai
Genedata KK
A New Workflow Automating Data Analysis in Gene
October 25
Expression Screens Across Assay Formats Produces(Wed)
Consistent Results at Scale and Efficiency
P09-08✫ Satsuki Ueta
Graduate School of Informatics, Application of a doc2vec-based machine learning
October 25
Tokyo University of Information method toward more reliable prediction of human(Wed)
Sciences
protein-protein interactions
P09-09 Minae Kawashima Research Organization of
Toward the development of an information
October 24
Information and Systems (ROIS) infrastructure to realize a medical examination room
(Tue)with genome information
P09-10 Yosuke Kawai
National Center for Global Health MGeND: A genetic variant database for genomic
October 24
and Medicine
medicine(Tue)
臨床インフォマティクス
Clinical Informatics
P10-01 Kohtaro Yuta
In Silico Data,Ltd.
A study on the relationship between "autonomous
October 25
research" and large-scale generative AI(Wed)
P10-02 Naofumi Seira
MOLSIS Inc.
Predicting indications of existing drugs for different
October 25
diseases(Wed)
P10-03✫ Yohey Kamijo
Nagoya University
Automatic biomarker discovery for idiopathic pulmonary October 24
fibrosis by correlation analysis of serum extracellular(Tue)vesicles proteomic data and clinical data
P10-04✫ Satoshi Mizuno
Tohoku University
Establishment of the precise early prediction models of October 24
low-birth-weight for term and preterm birth groups(Tue)based on genetic and environmental factors
P10-05✫ Okubo Ryosuke
Kampo Medicine Pharmacology
Exploring the mechanism of action of Scutellaria
October 25
Research Laboratory, Graduate baicalensis for treating pulmonary fibrosis using(Wed)
School of Pharmaceutical
network pharmacology and molecular docking
Sciences, Yokohama Universityof Pharmacy
P10-06 Soichi Ogishima
Tohoku University
Development of Biobank Network for Research andOctober 25
Development of Precision Medicine in Japan(Wed)
P10-07✫ Hibiki MoriTokyo Institute of Technology
The relationship between Sessile serrated
October 24
School of Life Science andadenoma/polyp and intestinal bacteria(Tue)Technology
P10-08✫ Tatsuki Yamamoto Kyoto university
Elucidation of Mortality Triggers Using Temporal
October 25
Predictive Models(Wed)

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