発表時間 Presentation time(A) October 29 (Tue) 16:00-17:00 & October 30 (Wed) 17:00-18:00(B) October 29 (Tue) 17:00-18:00 & October 30 (Wed) 16:00-17:00
演題登録
番号

発表番号

⽒名

所属

演題名

P−No.

Name

Affiliation

Title of Presentation

発表時間
Presentation
Time
(A)

No.
5004

P06-01

Jiaxin Li

The University of Tokyo

5005

P03-01

Daiki Sakai

Disease Prediction from Small Sample Gut
Yamada Lab, Tokyo
Microbiome Data
Institute of Technology
School of Life Science andTechnology

5008

P01-01YAXUAN WANG Kagoshima University5009

P03-02

Zi Wang

IPR, Osaka Univ.

5010

P05-01

Harutoshi Kato

Mitsubishi Tanabe Pharma Multi-Task Deep Learning using Graph
Corporation
Convolutional Networks for Predicting the Unbound
Fraction in Human, Mouse, and Rat Plasma

(A)

5011

P05-02

Yuki Doi

Mitsubishi Tanabe Pharma
Corporation

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

(B)

5014

P02-01

Hajime Sugiyama Mitsubishi Chemical
Corporation

Investigation of the Allosteric Binding Sites of
ERK2 by Metadynamics Simulation

(A)

5015

P06-02JUNSOO SONG Institute for Protein
A Novel Endometrial Cancer Patient Stratification
Research, Osaka University Considering ARID1A Protein Expression andFunction with Effective Use of Multi-omics Data

(B)

5016

P07-01
P07-02DAIICHI SANKYO CO.,LTD.
Osaka University

Development of Pre-Fragment-Based MMP
Analysis
Discovery of a new histone deacetylase 8 inhibitor
using machine learning-aided drug screening

(A)

5017

Toshiaki
Watanabe
Yasunobu
Yamashita

5018

P03-03

Kouki Maebara

Nagoya City University

5019

P07-035020

P03-04

KiyoshiTECHNOPRO R&D
Hasegawa
company
Shogo Nakamura Tokyo Institute ofTechnology

A deep learning model for predicting chemicalinduced rat hepatocellular necrosis usingtranscriptome data.
Open Source Program Github and Its Application in
Drug Discovery
Reaction-Aware Molecular Optimization Using
Conditional Transformer and Reinforcement
Learning

5023

P03-05

Seiji Matsuoka

RIKEN

Computational determination of SMARTS molecularquery containment relationships

(A)

5024

P01-02

Yoshiki Yugami

Generation of Structural Ensemble of Linear
Diubiquitin Based on PCS Experiments

(B)

5025

P07-04

Hiroto Terada

the department of science,
Osaka Prefecture
University
Graduate School of
Science, Osaka
Metropolitan University

Development of accurate in silico screening
protocol based on protein structural fluctuationand drug binding mode

(B)

5026

P07-05Masatake Sugita Institute of Science Tokyo Development of Prediction Models for Membrane
Permeability of Cyclic Peptides using 3D
Descriptors obtained from Molecular Dynamics
Simulations and 2D Descriptors

(A)

5027

P07-06

Yuki Murakami

De novo PROTAC linker design to enhance cell

(B)

Yokohama City University

Cell State Analysis of Immune Cells in the Tumor
Microenvironment with Deep Learning

Hepatitis C Virus Drug Resistance Mechanism:
Docking and Molecular Dynamics Study of NS5ADrug Complex
Biological Age Prediction Using a Deep Neural
Network Based on Steroid Metabolic Pathways

(A)

(A)

(B)

(B)

(A)

(A)
(B)

membrane permeability based on a data-driven
method5028

P05-03Masataka Kuroda National Institutes ofBiomedical Innovation,
Health and Nutrition

Development of tools to enhance the extracting
process of ADME activity information from theCommon Technical Document (CTD)

1(A)

発表時間 Presentation time(A) October 29 (Tue) 16:00-17:00 & October 30 (Wed) 17:00-18:00(B) October 29 (Tue) 17:00-18:00 & October 30 (Wed) 16:00-17:00
演題登録
番号

発表番号

⽒名

所属

演題名

P−No.

Name

Affiliation

Title of Presentation

発表時間
Presentation
Time
(A)

No.
5030

P07-07

Yunoshin Tamura Preferred Networks

Scaling up Binding Free Energy Calculations:Integrating Free Energy Perturbation (FEP) andActive Learning to Prioritize Compound Designs

5031

P11-01

Kosuke Takeuchi DAIICHI SANKYO CO.,LTD.

Evaluation of Data-Driven Drug Discovery
Approaches: Utilizing Redmine Ticket Management
System for Tracking and Analyzing Activities

(B)

5032

P02-02

Kairi Furui

Institute of Science Tokyo

PairMap: An Intermediate Insertion Approach to
Improve Accuracy in Relative Free Energy
Perturbation Calculations of Distant Compound
Transformations

(B)

5033

P07-09Daiki Ishimoto

Development of a Massive Fluorogenic Probe
Laboratory of Chemistry
Library Based on Bayesian Optimization toward theand Biology, Graduate
School of Pharmaceutical Discovery of Novel Biomarker Enzymes
Sciences, The University of
Tokyo

5034

P11-02

Chihiro Higuchi

5035

P01-03Chisato Kanai

National Institutes ofBiomedical Innovation,
Health and Nutrition(NIBIOHN)INTAGE Healthcare Inc.

5036

P05-04

ELPRI EKAPERMADI

Institute for Protein
Research, Osaka
University, Japan

5037

P05-05

Sumie Tajima

HULINKS Inc.

5039

P03-06

Takayuki
Serizawa

Daiichi Sankyo Co., Ltd.

5040

P09-01

Ryota Sugie

5042

P01-045043(A)Japanese Food Ontology Development(A)

Investigation of the utility of steered MD in theprediction of binding affinity: a case study of
HSP90
Improving the performance of prediction models forsmall datasets of cytochrome P450 inhibition withdeep learning

(A)

(B)

Addressing Common Metabolism Problems in Drug
Discovery with in Silico Methods
Development of New data analysis platform for
medicinal chemist in Daiichi Sankyo(A)

Mie University

Modular photostable fluorescent DNA blocks for
tracking collective movements of motor proteins(A)

Ao Kikuchi

Yokohama City University

Cross-reactivity of T cell receptors against HCoV
through three-dimensional structure prediction(B)

P03-07

Kei Yoshida

Hitachi, Ltd.

(A)

5044

P06-03

Xingran Wang

Data augmentation method of chimeric protein
sequences for fine-tuning of protein language
modelsInstitute for Protein
Single-Cell Transcriptome Analysis Reveals Roles
Research, Osaka University of GABA Receptors in the Connectivity of DorsalVentral Motor Neurons in C. elegans

5045

P09-02

Ryosuke Iinuma

JSR Life Sciences
CorporationSize-Selective Capturing of Exosomes Using DNA
Tripods(B)

5047

P01-05

Shoya Hamaue

Daiichi Sankyo Co., Ltd.

Prediction Method for Protein-Bound Conformationof Macrocycles

(A)

5048

P05-06

Ryoko Terada

Institute for protein
research of Osaka
University

In silico prediction of total clearance, volume of
distribution, and half-life with deep learning

(B)

5049

P11-03

Kyosuke Kimura Meiji Pharmaceutical
University

Weibull Analysis of Time-to-Event Patterns in
Drug-Induced Liver Injury Associated with Kampo
Medicines and Crude Drugs: Insights from theJapanese Adverse Drug Event Report Database

(A)

5050

P06-04

Yulong Gou

Osaka University, Insitutefor Protein Research

Impact of Intramolecular Hydrogen Bonds on
Permeability Glycoprotein Mediated Transportation

(B)

5051

P07-10

Ziwei Zhou

Institute for Protein
Virtual validation and the efficient learning methods
Research, Osaka University exploration in federated learning (FL) for drug
development research

(B)

2

(B)

(A)

発表時間 Presentation time(A) October 29 (Tue) 16:00-17:00 & October 30 (Wed) 17:00-18:00(B) October 29 (Tue) 17:00-18:00 & October 30 (Wed) 16:00-17:00
演題登録
番号

発表番号

⽒名

所属

演題名

P−No.

Name

Affiliation

Title of Presentation
Enhanced Prediction of Antigen-Antibody Complex
Structures through Aggressive Structural
Refinement by AlphaFold2

発表時間
Presentation
Time
(B)

No.
5052

P01-06

Seiya Tanaka

Department of Applied
Physics, Graduate Schoolof Engineering, Nagoya
University5053

P07-11

Naoko Konami

Structure and Interaction Analysis of Nucleic Acid
Graduate School and
School of Pharmaceutical Encapsulated ssPalm Lipid Nanoparticles by
Sciences, Osaka University Multiscale Simulation.

(A)

5054

P06-05Chaowen Ou

Tokyo Institute ofTechnology

(A)

5057

P01-07

Takashi
Yoshidome

Department of Applied
Physics, Graduate Schoolof Engineering, Tohoku
University

5060

P07-12

Mio Yokoyama

Kumamoto University

Natural-Product Screening Toward Discovery of
Anti-Aging Glutaminase-1 Inhibitors. An
Electronic-Structure Informatics Study

(B)

5063

P01-08Hirotada
Kaneshiro

Department of Systems
Informatics, Graduate
School of Systems
Informatics, Kobe
University

Comprehensive docking simulations using
AlphaFold2-based human olfactory rec
eptors for odor prediction

(B)

5064

P09-03

Chung Wing Chan Graduate School of
Science, Kyoto University

Anisotropic Swarming of DNA Modified
Microtubules Under UV Light

(A)

5065

P03-08

Yuya Koide

Yokohama National
University

Predicting Chemical Roles Using Natural Language
Processing on Database Descriptions

(B)

5066

P04-01

Ruri Mihata

Osaka University

(A)

5068

P07-13Masami Sako

Tokyo Institute ofTechnology

Analysis of Kinase Binding Specificity ofStaurosporine using the Fragment Molecular Orbital
MethodDiffInt: Integrating Explicit Hydrogen Bond Modelinginto Diffusion Models for Structure-Based Drug
Design5069

P03-09Supakorn
Pongpakdee

Osaka University

Large-scale single nucleus RNA-seq analysis of
Lewy body diseases subtypes

(A)

5070

P01-09Shinji Iida

Kitasato University

Generative Model for Protein Structural Ensembles
Enhanced by Molecular Dynamics Simulation Data

(A)

5071

P08-01

Hiroki Adachi

Chugai Pharmaceutical Co., Predicting clinical laboratory test result related toLtd.
urine tests in patients with chronic kidney disease

(A)

5072

P02-03Siyun Wang

(A)

5074

P07-145075

P07-15

Keisuke
Yanagisawa
Kaho Akaki

Graduate school, Osaka
university
Tokyo Institute ofTechnology
Institute of Science Tokyo

5076

P07-16

Shimizu
Masayoshi

5077

P02-04

Suzu Itami

5079

P01-10Toshiaki UEDA

5080

P02-05

Junya Yamagishi Preferred Networks

Improved Method of Predicting Protein AllostericSite Based on Atomistic Bond-to-bond Interaction
by Using GNN
Deep-Learning model for Predicting theReplacement of Water Molecule upon Ligand
Binding

Fragment Molecular Orbital Calculations for ZincContaining smHDAC8QUBO Problem Formulation of Fragment-Based
Protein–Compound Flexible Docking
Acquisition of Bias Information for Protein-Ligand
Docking by Mixed-Solvent Molecular Dynamics

Institute of Science Tokyo Development of a compound pre-screening method
based on docking of fragments
Kindai University
Interaction Analysis between pHLA and TCR using
MD Simulation and Fragment Molecular Orbital
Calculation
Epicatechin n -mers (n ≥ 5) adopt more compact
Graduate School of
Science and Technology,
conformations than catechin n -mers
Shinshu University
NNP-based Force Field Optimization to Improve
RBFEP Performance

3

(A)

(A)

(B)
(A)

(B)
(B)

(B)

(A)

発表時間 Presentation time(A) October 29 (Tue) 16:00-17:00 & October 30 (Wed) 17:00-18:00(B) October 29 (Tue) 17:00-18:00 & October 30 (Wed) 16:00-17:00
演題登録
番号

発表番号

⽒名

所属

演題名

P−No.

Name

Affiliation

Title of Presentation

No.
5081

P03-10HiroyukiHakamata

5082

P01-11

Takunori Yasuda Institute of Life andEnvironmental Sciences,
University of Tsukuba

5083

P03-11

5084

Daiichi Sankyo Co., Ltd.

SAR analysis and visualization utilizing a fragmentbased approach: Application to a public data
analysis of Targeted Protein Degrader

発表時間
Presentation
Time
(B)

The Computational Study on the Secondary
Structure Formation of Nascent Peptides Inside
the Ribosome Tunnel with Biomolecular
Environments Mimicking Model(A)

Jianan Li

Institute of Science Tokyo CycPeptMP: Development of Membrane
Permeability Prediction Model of Cyclic Peptides
with Multi-Level Molecular Features and Data
Augmentation(A)

P07-17

Yuma Iwashita

Laboratory of Medical
Molecular Analysis, Meiji
Pharmaceutical University

5085

P09-04

ShanghaiTech University

5086

P03-12

HisashiTadakuma
Keisuke Hirota

5087

P07-18

Taiyo Toita

5089

P07-19

Yifan Hu

5091

P11-04

Kiyohiro
Toyofuku

5094

P03-13

SAID BYADI

HOKKAIDO UNIVERISTY

5095

P06-06

Yuki Kobayashi

Kyoto University

5096

P07-20Kentaro Kawai

Setsunan University

5099

P03-14

Kikuko Kamisaka RIKEN

5100

P03-15

Miwa Sato5101

P07-21

ApakornKengkanna

5102

Report on Participation in the Tox24 Challenge:
Construction of a High-Accuracy QSAR Predictive
Model for Transthyretin Activity(A)

De novo protein design of suitable binders for DNA
origami-based devices
Institute of Science Tokyo Deep learning-based enzyme screening to identify
orphan enzyme genes
Yokohama City University Lead generation of a V-ATPase inhibitor using
molecular generative AI
Biortus Biosciences Co.
Exploring the Power of Structural Biology on
LtdDegrader Discovery
Kyushu University
Development of a model to predict the severity ofsystemic lupus erythematosus using LIFE Study
data

(B)
(B)
(B)
(A)
(B)

Data-driven design of visible-light photoswitches
using structural features
Development of RNA velocity method using
numerical integration of ordinary differential
equations
Constructing a machine learning model for
discriminating Urotensin-II receptor inhibitors andits application(A)

Recent Developments of FMODB in 2024: Efforts
Towards Utilization of FMO data
Development of the data management system toacquire the strategic data for AI

(B)

(A)

P04-02

Institute of Science Tokyo Reaction-conditioned variational autoencoder
model for catalyst generation and catalytic
performance prediction
Shuhei Miyakawa Osaka University
Dynamical Interaction Energy Analysis of Elastasein Each Reaction State: Insights from Molecular
Dynamics and Fragment Molecular Orbital
Calculations

(B)

5103

P02-06WENXING HUTokyo Institute ofTechnology

SpatialPPI 2.0: Enhancing Protein-Protein
Interaction Prediction Through Distance Matrix
Analysis Using Link Regression in Graph Attention
Networks

(B)

5105

P03-16

Yi-An Chen

National Institutes ofBiomedical Innovation,
Health and Nutrition

Enhancing Biological Insights with TargetMine:
Integration of Genomic Region Annotations

(B)

5106

P04-03Jun Koseki

National Institute ofAdvanced Industrial
Science and Technology

Development of the Cryptic Site searching methodwith Mixed-solvent molecular dynamics andTopological data analyses methods

(A)

5108

P08-02

Shoki Hoshikawa Faculty of Pharmaceutical
Sciences, Setsunan
University

Machine learning models for predicting crossreactivity of beta-lactam antibiotic allergy(B)

Hitachi, Ltd

4

(B)

(B)

(A)

発表時間 Presentation time(A) October 29 (Tue) 16:00-17:00 & October 30 (Wed) 17:00-18:00(B) October 29 (Tue) 17:00-18:00 & October 30 (Wed) 16:00-17:00
演題登録
番号

発表番号

⽒名

所属

演題名

P−No.

Name

Affiliation

Title of Presentation

発表時間
Presentation
Time
(B)

No.
5109

P01-12

Kei TerakuraInstitute of Science Tokyo Kinetic Analysis of Membrane Permeation Processof Cyclic Peptides Using Markov State Models with
Molecular Dynamics Simulations

5110

P03-17

Koh Sakano

Institute of Science Tokyo Natural product-like compound generation withchemical language models

(A)

5111

P03-18Tsubasa Nagae

Yokohama City University

Development of an Integrated Machine Learning
Model Incorporating Compound-Protein Information
for Design and Prediction of Small-Molecule
Modulators of PPIs

(B)

5112

P02-07

Xingmei Ouyang RIKEN

Development of RIKEN Natural Products
Depository Database

(A)

5113

P11-05

Kaito Sasaki

Kyushu University

Exploring unexpected factors related to glaucoma
onset in diabetes patients using LIFE Study data

(A)

5115

P01-13

Osamu Ichihara

Schrödinger KK

Predicting Lysine Reactivity: Insights from
Constant-pH MD Simulations and Experimental
Correlation

(A)

5116

P10-01

Yunosuke
MatsudaBathclin Corporation

Decision-making model to enhance subjective wellbeing through individualized lifestyle modifications
based on counterfactual explanation

(A)

5117

P07-22

KOSUKEMINAGAWA

Daiichi Sankyo Co., Ltd.

Drug discovery research utilizing BROOD: A
Fragment Replacement and Molecular Design tool

(B)

5120

P02-09

Yurika Ikegami

University of Tsukuba
Graduate School

Computational assessment of the binding mode ofVerteporfin, an inhibitor targeting the YAP-TEAD
protein-protein interaction

(A)

5122

P03-19Toru Nishino

FUJIFILM Corporation

REALM: Region-Empowered Antibody Language
Model for Antibody Property Prediction

(A)

5123

P03-20

Daiki Koge

Niigata University

Generalized Molecular Representation for Drug
Discovery via Molecular Graph Latent Diffusion
Autoencoder

(B)

5124

P07-23

Sora Suzuki

International Graduate
Program for Agricultural
and Biological Science
Selection

A small molecule inhibitor that binds to theunstable state of its target kinase DYRK1A
demonstrates slowly dissociation from the complex

(A)

5128

P03-21

Toshiyuki Ohfusa Astellas Pharma Inc.

Data utilization and DX talent development on inhouse KNIME platform

(A)

5129

P07-24

Yoshirou Kimura MOLSIS Inc.

Correlation Analysis of Excipient Modulated
Viscosity of Monoclonal Antibody and MolecularSurface Patch Properties

(B)

5131

P04-04

Katsuki Sato

Department of Chemistry,
Tokyo University of
Science

Analysis of HS-AFM images of proteins combining
MD simulation and machine learning

(B)

5132

P01-14

Yuki Yasumitsu

Institute of Science Tokyo Protein Tertiary Structure Prediction with Finetuned AlphaFold2 for Ligand Virtual Screening

5133

P07-25

Takuya Tsutaoka FUJIFILM Corporation

Predicting Antibody Stability pH Values from Amino
Acid Sequences: Leveraging Protein Language
Models for Formulation Optimization

(A)

5136

P03-22

Takanobu Araki

Astellas Pharma Inc.

Astellas's Digital Transformation for Small Molecule
Drug Discovery Research

(B)

5137

P01-15

Yoshitaka
Tadokoro

KINDAI University

(A)

5139

P07-26

Okimasa Okada

5140

P07-27

Takashi Ikegami

Mitsubishi Tanabe Pharma
Corporation
MOLSIS Inc.

Dynamic Relationship Between the Entrance to the
Ligand Binding Site and the Dimer Interface in
MAO-B
Development of a Platform for Crystal Structure
Prediction of Drug Molecules
Automated molecular modeling and property
assessment for ADCs

5

(B)

(B)
(A)

発表時間 Presentation time(A) October 29 (Tue) 16:00-17:00 & October 30 (Wed) 17:00-18:00(B) October 29 (Tue) 17:00-18:00 & October 30 (Wed) 16:00-17:00
演題登録
番号

発表番号

⽒名

所属

演題名

Affiliation

Title of Presentation

発表時間
Presentation

No.
5141

P−No.

Name

P01-16

Ekishin Yanagi

The University of Tokyo

Conformational study of macrocyclic peptides insolvent by MD simulations to improve theirmembrane permeability

5142

P02-10Kazuya Osumi

Toray Industries, Inc.

Case studies of deep learning-based moleculardocking program in medicinal chemistry

(B)

5146

P03-23

Hirokazu
Nishimura

Mitsubishi Tanabe Pharma
Corporation

Unraveling Microbiome Complexity: A Knowledge
Graph Approach to Functional Interpretation in
Drug Discovery

(A)

5147

P03-24

Nagisa Matsuo

Kanazawa University

Age prediction from DNA methylation data using
machine learning

(B)

5149

P11-06HiromuMatsumoto

Kyushu Unviersity

Survival Analysis of Chronic Kidney Disease Using
Multi-Regional Data from the LIFE Study

(B)

5150

P03-25Hiromitsu
Shimoyama

The Noguchi InstituteExchange System for Glycan Textual Notations
Development to Integrate Various Glycan
Databases and Improve Search Accuracy

(A)

5151

P07-285152

P01-17

Tomoki
Keio University
Validation of the reproducibility of hit-to-candidate
Yonezawa
using ChemTS
Yudai Kobayashi Department of Biomedical High-precision and Efficient Prediction of
Data Intelligence, Graduate Intermolecular Interaction Energies Using Deep
School of Medicine, Kyoto Learning on Quantum Chemical Calculation Data
University

(A)

5153

P06-07

Akira Shinohara

Tokyo Institute ofTechnology

Compound Retrosynthesis Analysis Using
Consensus Estimate

(A)

5156

P11-07

Kensei Orita

Kyushu University

Data-driven search for diseases whose patientnumbers are associated with weather variability
using LIFE study data

(A)

5157

P07-29Genki Kudo

University of Tsukuba

(A)

5158

P03-26

Noriaki Okimoto RIKEN

5159

P11-08

Ryoji Abe

Tokyo Institute ofTechnology

Automated Hit-to-Lead Optimization Using the
SINCHO Protocol and ChemTS
Drug discovery study integrating compound
generative AI and molecular docking
Analysis of interactions between fatty acidmembranes with pH-dependent phase structuresand nucleic acid monomers using Molecular
Dynamics simulation

5160

P02-11

Kodai Igarashi

Institute of Science Tokyo Binding Affinity Prediction Through Unsupervised
Learning of Protein-Ligand MD Trajectories

(A)

5162

P01-18Hiroaki Oheda

Yokohama City Univ.

Mechanisms of Type-51 R-body conformationalchanges revealed by in silico methods

(B)

5163

P02-12

Hirofumi
Watanabe

WithMetis Co., Ltd.

Preprocessing of FMO calculations and practicalvisualization of interaction energies for drug design

(B)

5164

P11-10Kohtaro Yuta

In Silico Data,Ltd.

From Computer-Assisted Routine/Repeated‘Automation’ to AI-Assisted Future-Oriented‘Autonomous (Intelligent/Creative)’: Division andImpact of ‘Automation’ and ‘Autonomous’ inResearch Contents

(B)

5165

P07-30

Yuka Matsumoto Fujifilm Corporation

(B)

5166

P09-05

Rinka Aoki

5167

P02-08Tomohiro Sato

Graduate School ofEngineering, Tohoku
University
RIKEN

Application of Amino-Acid Mapping: Activity
Prediction for Drug Discovery
Over the Membrane: Study of Nucleic Acid
Sequence Transfer Using Cholesterol-Modified
DNA
Machine learning based prediction of quantum
mechanical interaction energy between amino acidresidues using fragment molecular orbital method

5168

P06-08

Kohei Hoashi

Tokyo Institute ofTechnology

Development of docking simulation with high-speed
graph neural network scoring function

6

Time
(B)

(B)

(B)
(B)

(A)

(B)

(B)

発表時間 Presentation time(A) October 29 (Tue) 16:00-17:00 & October 30 (Wed) 17:00-18:00(B) October 29 (Tue) 17:00-18:00 & October 30 (Wed) 16:00-17:00
演題登録
番号

発表番号

⽒名

所属

演題名

P−No.

Name

Affiliation

Title of Presentation

発表時間
Presentation
Time
(A)

No.
5169

P07-31Jinzhe Zhang

Preferred Networks Inc

Efficient Single Step Synthesizable Molecular
Design using Wasserstein Autoencoder

5170

P02-13

Ryosuke Kita

Kyushu university

Prediction of quantum mechanical interactions
between the ligand and each amino acid residue inprotein-ligand complexes

(A)

5171

P06-09Mao Tanabe

National Institutes ofBiomedical Innovation,
Health and Nutrition

Investigation of the trends and the potential in drug
development for rare and intractable diseases
based on the KEGG NETWORK

(A)

5172

P09-06

Yuri Kobayashi

Mie university

(B)

5173

P01-19Kenji Yamagishi

Nihon University

Multi-reconfigurable DNA nanolattice guided by a
combination of external stimuli
Molecular simulation analysis for nucleic acids

5175

P11-09Yuhui Zhang

5176

(A)

P03-27

Tokyo Institute ofTechnology
Masato Sakagami Kanazawa University

A Virtual Reality Platform for Molecular Dynamics
Based on Unity Engine
Spike separation of high-gamma power in ECoG
using peak detection

5177

P06-10Ryuhi Sato

Tokyo Institue of techno

5178

P05-07

Yuki Umemori

Axcekead Tokyo West
Partners

Prediction of medium components for bacteriausing deep Learning
Unbound Fraction Optimized Method for Predicting
Human Pharmacokinetic Clearance: Advanced
Allometric Scaling Method and Machine Learning
Approach5181

P09-07

Ryoya Sakaguchi Mie University

(A)

5184

P03-28Masafumi Saito

(B)

5185

P07-32MARTIN -5186

P07-33

Tomoya Saito

5187

P01-20Samuel Toba

OpenEye, Cadence
Molecular Sciences

Induced-Fit Posing (IFP): A new pose prediction
tool for hit to lead stage of drug discovery

(B)

5188

P07-34

Koshiro Aoki

Institute of Science Tokyo Molecular Properties Prediction by Contrastive
Learning Using Graph Neural Network

(B)

5189

P06-11

Koki Hattori

Chiba University

Elucidation of Stabilization Mechanisms of
Intrabodies Based on Statistical Thermodynamics

(A)

5191

P09-08

Koichi Tanimoto Kansai University

Evaluation of anticancer activity and investigationof cellular uptake mechanism of drug-loaded DNA
Origami dendrimers for application to drug delivery
system(B)

5193

P01-21

KeisukeUchikawa

(A)

5195

P03-29Shuto Hayashi

Institute of Science Tokyo Generation of a suitable structure for SBDD by
AlphaFold2 via Genetic Algorithm Parameter
SearchInstitute of Science Tokyo A framework for enhanced de novo protein designusing deep learning and bayesian optimization

5197

P07-08

Koichi Oki

Nagoya University

A Dirichlet diffusion model for generation of highquality antimicrobial peptide sequences

(B)

5199

P03-30

Yusuke SAKAI

RIKEN

Directional Graph Modelling for Solution Design andExperiment Automation(B)

Construction of dual-responsive circular DNA
origami nanoactuator
Kanazawa University
Estimation of transmission routes of the COVID-19
BA.1.1.2 variant using McAN and 3D graphvisualization
Hokkaido University
Quantitative Assessment of Protein−Ligand
Activity Prediction from 3D Docking Poses for
Urate Transporter 1
Institute of Science Tokyo Development of an efficient compound 3D
conformer search system based on relative positionof fragments

7

(A)
(A)
(B)
(A)

(B)

(A)

(A)