Chem-Bio Informatics Society(CBI) Annual Meeting 2022 ＜Poster List＞
演題登録番号p-No

Title
Cyclosporin A: Conquering Conformational Complexity

5003

P01-015010

P01-02 antibody that is effective against wide variety ofand Chameleonicity

First Author

Satoshi Ono

Toward a in silico screening of broad-spectrum
Kanji Oshimavariants
5015

P01-035016

P01-045061

P01-055063

P01-06Structure prediction of cyclic peptides in solvent withintegrating multiple technologies
Molecular dynamics study of the interaction between aGST dimer and a novel peptidic covalent aptamer
QM/MM simulations of artificial ion channel inmembrane-water system
Pursuit of elementary reactions by the difference ofH/D using the Nuclear-Electronic Orbital method

Kentaro Takai

Lisa Matsukura

Mayuko Nakagawa

Kohei Motoki

Prediction of Structural Change of siRNA by 25077

P01-07 formamide, a Newly-synthesized Chemical

Seongjin An

Modification, via Density Functional Theory
5090

P01-08Metadynamics simulation of protein-based
nanoparticles

Poster No.︓P-Category-ID

Affiliations
Mitsubishi Tanabe

01.Computational Chemistry

Pharma Corporation(Molecular Modeling)

KANEKA

01.Computational Chemistry

CORPORATION(Molecular Modeling)

Fujitsu Ltd

P01-09 the complex structure of γ-secretase and APP or

P01-105008

P02-01

Conformational behavior and dynamics of G7A mutant
IgG-aptamer
Energy decomposition analysis for cyclodextrinsfurosemide complexes(Molecular Modeling)
01.Computational Chemistry

BOST, KINDAI(Molecular Modeling)

Yokohama City

01.Computational Chemistry

University(Molecular Modeling)

Chuo University

01.Computational Chemistry(Molecular Modeling)

The University of

01.Computational ChemistryTokyo(Molecular Modeling)

Kazutoshi Takahashi Ajinomoto Co., Inc.

Chika Minami

KINDAI Univ.

Seiichiro Ishii

Nihon University

Masao Fujisawa

kindai University

Notch.
5104

01.Computational Chemistry

Graduate school of

Simulation study of the interaction between lipids and5097

Category

01.Computational Chemistry(Molecular Modeling)
01.Computational Chemistry(Molecular Modeling)
01.Computational Chemistry(Molecular Modeling)
02.Computational Chemistry(Molecular Recognition)

Date ofTime ofpresentation

presentation

October 25 (Tue)17:00-18:00

October 25 (Tue)18:00-19:00

October 26 (Wed)17:00-18:00

October 26 (Wed)18:00-19:00

October 25 (Tue)17:00-18:00

October 25 (Tue)18:00-19:00

October 26 (Wed)17:00-18:00

October 26 (Wed)18:00-19:00

October 25 (Tue)17:00-18:00

October 25 (Tue)18:00-19:00

October 26 (Wed)17:00-18:00

演題登録番号5045p-No

P02-02

Title
Insight into Allosteric ERK2 Inhibitors by using
Metadynamics Simulations

Date ofTime ofpresentation

presentation

October 26 (Wed)18:00-19:00

October 25 (Tue)17:00-18:00

October 25 (Tue)18:00-19:00

October 26 (Wed)17:00-18:00

03.Data Science

October 26 (Wed)18:00-19:00

03.Data Science

October 25 (Tue)17:00-18:00

03.Data Science

October 25 (Tue)18:00-19:00

03.Data Science

October 26 (Wed)17:00-18:00

03.Data Science

October 26 (Wed)18:00-19:00

03.Data Science

October 25 (Tue)17:00-18:00

Biosystems Dynamics 03.Data Science

October 25 (Tue)18:00-19:00

October 26 (Wed)17:00-18:00

First Author

Hajime Sugiyama

Affiliations
Mitsubishi Chemical

02.Computational Chemistry

Corporation(Molecular Recognition)

Interaction analyses of inhibitors against threonyl5079

P02-03 tRNA synthetase by fragment molecular orbital

Yoshiharu Mori

Kobe University

Genki Kudo

University of Tsukuba

Hirofumi Watanabe

WithMetis Co., Ltd.

calculations
Amino acid preference mapping on protein-protein
5093

P02-04 interaction surface using mixed-solvent moleculardynamics
Practical visualization of interaction energies by FMO

5099

P02-055004

P03-01

5013

P03-025019

P03-03 performance of Encoder-Decoder model and thefor drug design
Investigation of the applicability domain for prediction
model using in-house data
Deep Learning for Cellular Morphological Change
Detection with High Throughput Images

Toshiaki Watanabe

Yuko Nirei

Investigation of the relationship between theShumpei Nemoto

characteristic of molecular representation obtained
Integrated browsing of chemical reactions registered in5022

P03-045027

P03-05 Construction D4 environment for Patent informatics

5034

P03-06

Electronic Lab Notebook and external data

Estimation of amino-acid interaction potentials withstructure similarity calculated by Digital Annealer

Yu EndoTakayuki Serizawa

Chieko Terashima

Recent developments of FMODB: enhancement of the5035

P03-07 IFIE/PIEDA interface for analyzing the related FMO

P03-08Reservoir Computing for Efficient Prediction of Optical
Response of Digital Metamaterial

DAIICHI SANKYO CO.,LTD.
Mitsubishi Tanabe
Pharma Corporation
The University ofTokyoNippon shinyaku co.,ltd.
DAIICHI SANKYO
CO.,LTD.
Fujitsu Limited.

02.Computational Chemistry(Molecular Recognition)

02.Computational Chemistry(Molecular Recognition)
02.Computational Chemistry(Molecular Recognition)

RIKEN Center for
Kikuko Kamisaka

calculation data of bio-macromolecules
5040

Category

Research
Tomoya Meguro

Okayama University

03.Data Science演題登録番号p-No

5051

P03-095052

P03-105078

P03-115080

P03-125088

P03-13

Title
Assessment of iterative screening for drug discovery
using an unbiased dataset
Constructing a systematic knowledge graph using realworld data
Proposal and Outline of the “Autonomous Chemistry”
ResearchProtein-ligand complex structure generation withdiffusion-based generative models
Development of a method for building a long-term
disease progression model using neural networks

First Author

Affiliations

P04-01 same activity from database by molecular fingerprints

Analysis of protein-protein dynamical interaction by

P04-025102

P04-03 Constructing QSAR models for c-Met inhibitors

5094

P05-015107

P05-02molecular dynamics and principal component analysis

Molecular Evolution of Peptides and Energy Level
Statistics of Dipeptides and Tripeptides
KEK GoToCloud project: An Application of Cloud
Computing for Structural Biology Research in KEKTime ofpresentation

presentation

RIKEN

03.Data Science

October 26 (Wed)18:00-19:00

Takeshi Takagi

EPS Corporation

03.Data Science

October 25 (Tue)17:00-18:00

Kohtaro Yuta

In Silico Data,Ltd.

03.Data Science

October 25 (Tue)18:00-19:00

Shuya Nakata

Kobe University

03.Data Science

October 26 (Wed)17:00-18:00

Ryota Jin

Chiba University

03.Data Science

October 26 (Wed)18:00-19:00

Mizuki Matsushita

Shinshu University

October 25 (Tue)17:00-18:00

Keima Kawada

Nihon University

October 25 (Tue)18:00-19:00

Yu-Shi Tian

Osaka University

October 26 (Wed)17:00-18:00

October 26 (Wed)18:00-19:00

October 25 (Tue)17:00-18:00

06.ADMET

October 25 (Tue)18:00-19:00

06.ADMET

October 26 (Wed)17:00-18:00

and 3D pseudo-atom methods
5089

Date ofAkira Kimura

Computational search for compounds exhibiting the5062

Category

Masanori Yamanaka Nihon University
High Energy
Yusuke Yamada

Accelerator Research
Organization

04.Structure Activity
Relationship
04.Structure Activity
Relationship
04.Structure Activity
Relationship05.Quantum-Structural Life
Sscience
05.Quantum-Structural LifeSscience

Graduate School of5014

P06-01

Prediction of drug-induced liver injury in silico usinglarge-scale adverse event database

Sarara Doi

PharmaceuticalSciences, Nagoya CityUniversity5046

P06-02

Characterizing Predictive Effects of Autophagy Agentson the Early Stages of Embryo Development

Kengo Matsuba

Yokohama
PharmacyUniversity演題登録番号5069p-No

P06-03

Title
Application of Deep Learning to the Evaluation ofSeizure-like Behavior Using Zebrafish

First Author

P07-01

Discovery: Target identification and drug discovery bydata-driven approach and experimental validation in5101

P07-025002P08-01

5005

P08-025020

P08-035026

P08-0496,093 population
Proposal of a simple pose descriptor for prediction ofcorrect docking poses by machine learning approaches
Global Assessment of Substituents on the Basis ofAnalogue Series
Validation of low-resolution protein crystal structuresusing deep learning
Improvement of Compound-Protein Interactions
Prediction with Semi-Supervised Learning

Time ofpresentation

presentation

Pharmaceutical Co.,

06.ADMET

October 26 (Wed)18:00-19:00

07.Bioinformatics

October 25 (Tue)17:00-18:00

07.Bioinformatics

October 25 (Tue)18:00-19:00

October 26 (Wed)17:00-18:00

October 26 (Wed)18:00-19:00

October 25 (Tue)17:00-18:00

October 25 (Tue)18:00-19:00

October 26 (Wed)17:00-18:00

October 26 (Wed)18:00-19:00

October 25 (Tue)17:00-18:00

Ltd.
National Institute ofMari Itoh

Idiopathic Pulmonary Fibrosis (IPF)
Five cluster groups found in the health state space ofDate ofCategory

OtsukaMizuho Wakasa

Artificial Intelligence to Accelerate New Drug5065

Affiliations

Biomedical
Innovation, Healthand Nutrition
Tohoku Medical

Satoshi Nagaie

Megabank Organization,
Tohoku UniversityKentaro Kawai

Kosuke Takeuchi

Takaaki Kuribayashi

Setsunan University

Application

DAIICHI SANKYO CO., 08.Drug Discovery
LTD.

Application

Mitsui Knowledge

08.Drug Discovery

Industry Co., LTD

Application

Graduate School of
Takuto Koyama

08.Drug Discovery

Medicine, Kyoto
University

08.Drug Discovery
Application

Graduate School of5031

P08-05

Search for allosteric chaperones for lysosomal acid αglucosidase

Manami Yamazaki

Pharmacieutical

08.Drug Discovery

Science, Kitasato

Application

University5037

5043

P08-06

P08-07Prediction of pharmacological activity by deep learning
using skeletal formula images
AI-AAM. Downsizing and scaffold hopping from a
peptide to small-molecule inhibitors

Digital Hollywood
Satoshi Ito

University graduateschool

Shino Ohira

Fujifilm corporation

08.Drug Discovery
Application
08.Drug Discovery
Application

演題登録番号5053

p-No

P08-08

Title
Graph based property and affinity prediction using
open-source tool and cloud platform

First Author

Affiliations

Akitoshi Okada

JAPAN TABACCO INC.

Ryosuke Nagasawa

IMRAM Tohoku Univ.

Category
08.Drug Discovery
Application

Date ofTime ofpresentation

presentation

October 25 (Tue)18:00-19:00

October 26 (Wed)17:00-18:00

October 26 (Wed)18:00-19:00

October 25 (Tue)17:00-18:00

October 25 (Tue)18:00-19:00

October 26 (Wed)17:00-18:00

October 26 (Wed)18:00-19:00

October 25 (Tue)17:00-18:00

October 25 (Tue)18:00-19:00

Development of a screening system for RNA-binding
5064

P08-09small molecules based on large-scale information ofinteractions between RNAs and a fluorescence

08.Drug Discovery
Application

indicator
Department ofComputer Science,
5070

P08-10 Reducing the Data Bias in the PDBbind Database

Nozomu Yamazaki

Tokyo Institute ofTechnology, Ishida

08.Drug Discovery
Application

Laboratory
Estimation of Interaction Mechanism in Compound5072

P08-11 Protein Interaction Prediction Using Interpretable Deep Sota Inoue

Kyoto University

Learning5073

P08-12

Lead optimization through active learning using freeenergy perturbation

Kairi Furui

Prediction of Class A GPCR-Compound interactions by5075

P08-13 deep learning focusing on ligand binding site protein

Haruki Yamane

sequences5083

P08-14

AI-AAM. Lead-to-lead scaffold hopping for drug
repositioning

Jun Nakabayashi

08.Drug Discovery
Application

Tokyo Institute of08.Drug Discovery

TechnologyApplication

Tokyo Institute of

08.Drug Discovery

TechnologyApplication

FUJIFILM Corporation

08.Drug Discovery
Application

Department of
Biomedical Data
Understanding Molecular Mechanism of Drug Off5086

P08-15 Target Effect in Tyrosine-Protein Kinase LCK Using

Intelligence, Graduate
Hidetoshi Tage

Molecular Dynamics Simulation

School of Medicine
and Faculty of08.Drug Discovery
Application

Medicine, Kyoto
University
Molecular Generation for Protein-Protein Interaction
5100

P08-16 Inhibitor Design focusing on Physicochemical
Properties

Yuki Kojima

Tokyo Institute of08.Drug Discovery

TechnologyApplication

演題登録番号p-No5103

P08-1750002

P08-1850007

P08-19Title
Multi-objective Bayesian optimization for antimicrobial
peptides design using non-natural amino acids
Automated design of novel drugs using patent
literature

P08-20

Yuki Murakami

András Strácz

Automated hetero shuffling combined with FMO

Sundaram

calculations

Arulmozhiraja

In Silico Identification of Natural Product Compounds
50008

First Author

as a Selective Endoplasmic Reticulum α-Glucosidase II
Inhibitors using Pharmacophore-based Virtual
Screening and Molecular Docking Studies

Affiliations

Time ofpresentation

presentation

October 26 (Wed)17:00-18:00

October 26 (Wed)18:00-19:00

October 25 (Tue)17:00-18:00

October 25 (Tue)18:00-19:00

10.Regulatory Science

October 26 (Wed)17:00-18:00

10.Regulatory Science

October 26 (Wed)18:00-19:00

10.Regulatory Science

October 25 (Tue)17:00-18:00

11.Molecular Robotics

October 25 (Tue)18:00-19:00

Yokohama City

08.Drug Discovery

University

Application

Patcore, Inc,Asahi Kasei Pharma

Mochammad Arfin
Fardiansyah

Date ofCategory

Osaka University

Nasution

08.Drug Discovery
Application
08.Drug Discovery
Application

08.Drug Discovery
Application

Gentamicin-induced hearing loss: a retrospective study
5028

P10-01

using the Food and Drug Administration Adverse Event
Reporting System and a drug­gene network analysis

Mitsuhiro Nakamura

Gifu PharmaceuticalUniversity

using the DIseAse MOdule Detection algorithm
Comprehensive analysis of the drugs that may induce
5049

P10-02 severe cutaneous adverse reactions using the adverse Risa Tonegawa
drug event report database
Development of Prediction Model for Adverse Events

5082

P10-03 by Using Spontaneous Report Database and Chemical

Keiko Ogawa

Structures

5066

P11-01

5084

P11-025085

P11-03

Analysis of Ion Transport Properties in Artificial DNA
Channels with Molecular Dynamics
Luminescent control of DNA-scaffolded BRET systemusing strand displacement reactionLong-range and multi-step intramolecular energy
transfer by BRET/FRET system

Meiji Pharmaceutical
University

Ritsumeikan
University
SCHOOL OF

Jun Takahashi

ENGINEERING,TOHOKU UNIVERSITY

Fumiaki Takano

Kansai University

11.Molecular Robotics

October 26 (Wed)17:00-18:00

Yuki Minamide

Kansai University

11.Molecular Robotics

October 26 (Wed)18:00-19:00

演題登録番号5009p-No

P12-01

Title
Predicting Excipient Modulated Viscosity of Monoclonal
Antibody FormulationsFirst Author

Yoshirou Kimura

Specific knockdown of KRAS mutant gene using SNPD5011

P12-02 siRNA repressed cell proliferation of pancreatic cancer

P12-03Development of Precise Genome Editing Technology byCell Cycle Depending Activation of CRISPR-Cas9

MOLSIS Inc.

Date ofTime ofpresentation

presentation

12.Modality

October 25 (Tue)17:00-18:00

12.Modality

October 25 (Tue)18:00-19:00

12.Modality

October 26 (Wed)17:00-18:00

Category

Graduate School of
Yoshiaki Kobayashi

cells in vitro and in vivo
5048

Affiliations

Science, The
University of Tokyo

Daisuke Matsumoto

Hiroshima University