CBI Annual Meeting 2022 <Program>


(update: 2022.10.27)
≫≫October 25 (Tue)
≫≫October 26 (Wed)
≫≫October 27 (Thu)
Oct.24 (Mon) Oct.24 (Mon) Oct.24 (Mon)
Time Big Hall Small Hall Togen(140) Fukuju(140) Heian(140) Zuiun(140) 4F Training Room(84) 401(63) 403(30) 407(36)
13:00-17:00   <Public Lecture>
TS-01 “Understanding and confirmation of the research support systems”
TS-02 29th FMO seminar FMO Database tutorial
live Live Streaming Oct.25 (Tue) Oct.25 (Tue) Oct.25 (Tue)


Time 5F 2F 4F
Big Hall Small Hall Togen(140) Fukuju(140) Heian(140) Zuiun(140) Training Room(84) 401(63) 403(30) 407(36)
10:00-10:10 <Opening Remarks>live                  
10:10-10:30 Conference Chairperson live
C-01 Tsuneaki Sakata (Osaka University)
"New concept of medicine will change the medical care"
10:30-12:00 <Plenary Lecture> live
"Life science in COVID-19 society"
Chair: Tsuneaki Sakata (Osaka University)
P-01 Ryozo Nagai (Jichi Medical University)
"Medical research in information era"
P-02 Takuko Sawada (SHIONOGI & CO., LTD.)
"Challenge to COVID-19 infection -Shionogi healthcare strategy and social issue approaches-"
12:00-13:30     <Luncheon Seminar>
Elix, Inc.

Shinya Yuki (Elix, Inc.)
Sonomi Hato (Elix, Inc.)
Takahiro Inoue (Elix, Inc.)
<Luncheon Seminar>
LS-02 Dotmatics
Zsolt Lepp(Dotmatics)
Takashi Fukuyama(Dotmatics)
<Luncheon Seminar>
"Utilization of MOE for Various Therapeutic Modality Research"
・Modeling PROTAC-mediated Ternary Complexes
・Applications for Antibody Modeling and Developability Assessment
・Nucleic Acid Modeling
13:30-15:00 <Invited Talk> live
"New generation therapy in the modern era"
Chair: Hiroyuki Kobayashi (SHIONOGI & CO., LTD.)
I-01 Satoshi Obika (Osaka University)
"Development of bridged nucleic acids for application to oligonucleotide therapeutics"
I-02 Ken Ishii (The Institute of Medical Science, The University of Tokyo)
"Biological response to, and therapeutic regulation by, ectopic nucleic acids"
I-03 Makoto Koizumi (Modality Research Laboratories, Daiichi Sankyo Co., Ltd.)
"Drug discovery research for nucleic acid therapeutics for refractory genetic diseases"
  <Sponsored Session>
SS-01 Quantinuum K.K.
SP-01 Japan Agency for Medical Research and Development(AMED)
<Organized Session>
OS-01 Frontiers of Digital Therapy as a Novel Modality in Medicine
<Oral Presentations O1> »abstracts
『Drug Discovery Application(1)』
Chair: Koichiro Kato(Kyushu University), Tomohide Masuda(TORAY INDUSTRIES INC)
O1-1  Tatsuya Ishimoto (Tokyo Institute of Technology) "Prediction of Chemical Reaction Type with Hierarchical Graph Neural Networks"
O1-2  Shunya Makino (Tokyo Institute of Technology) "Molecular Optimization by Graph Generative Model using Transformers"
O1-3  Mami Ozawa (Tokyo Institute of Technology) "An Enhanced Machine Learning Models for Predicting Retrosynthesis Accessibility"
O1-4  Takamasa Suzuki (Tokyo Institute of Technology) "Multi-Objective Molecular Optimization by Monte Carlo Tree Search"
O1-5  Ryuji Kato (Nagoya University, Tokai National Higher Education and Research System) "Morphology-based drug effect profiling for delicate label-free phenotypic screening"
O1-6  Iori Azuma (Laboratory of Molecular Pharmacokinetics, Graduate School of Pharmaceutical Sciences, The University of Tokyo) "A recommendation algorithm for predicting drug effects considering directionality"
<Oral Presentations O2> »abstracts
『Computational Chemistry (Molecular Recognition) 』
Chair:Yuji Takaoka(Dassault Systemes K.K.), Takatsugu Hirokawa(University of Tsukuba)
O2-1  Keisuke Yanagisawa (Tokyo Institute of Technology) "REstretto: An Efficient Protein-Ligand Docking Tool based on a Fragment Reuse Strategy"
O2-2  Suyong Re (National Institutes of Biomedical Innovation, Health and Nutrition) "Binding specificity of phosphopeptide recognition domain analyzed by gREST simulation"
O2-3  Shuhei Miyakawa (Hoshi University) "Dynamical interaction analysis of Remdesivir with SARS-CoV-2 RNA-dependent RNA polymerase by MD and FMO calculations"
O2-4  Kazuma Harada (Graduate School of Science and Engineering, Kindai University) "Analysis of interaction energies for SMAD4 variants by computational science"
O2-5  Tatsunori Miyajima (Kindai University Graduate School of Science and Engineering) "Interaction analysis of 14-3-3 and p53 using fragment molecular orbital method "
O2-6  Yuuki Okayama (Graduate School of Science and Engineering, Kindai University) "Comparison of conformer models in PDB structure using Fragment Molecular Orbital Method"
<Focused Session>
FS-01 Origin of Life: Emergence of Intelligence
Closed Meeting  
15:00-15:30 Poster Session (1F Exhibition Hall)
15:30-17:00 <Symposium> live
S-01 CBI Research Institute Quantum-Structural Life ScienceLabolatories
  <Sponsored Session>
SS-02 Amazon Web Services Japan G.K.
SP-02 Future development of Microphysiological Systems (MPS) -Kicking off the AMED-MPS2 & MPS-RS projects-
<Sponsored Session>
<Oral Presentations O3> »abstracts
『Computational Chemistry (Molecular Modeling)/Modality/ADMET』
Chair:Hirofumi Watanabe(WithMetis Co., Ltd.), Hiroshi Kita(KANEKA CORPORATION), Reiko Watanabe(Osaka University)
O3-1  Hiraku Oshima (RIKEN Center for Biosystems Dynamics Research) "Free Energy Perturbation Method in GENESIS"
O3-2  Masatake Sugita (Tokyo Institute of Technology) "Lipid composition is critical for accurate membrane permeability prediction of large cyclic peptides by molecular dynamics simulations"
O3-3  Hiromitsu Shimoyama (University of Tsukuba) ""Molecular Dynamics Study of 3D-DS dimerization of Cyt c"
O3-4  Toru Ekimoto (Yokohama City University) "Complex model of the bile acid transporter NTCP and binding peptides involved in the HBV infection explored by molecular dynamics simulation"
O3-5  Takashi Matsumoto (Rigaku Corporation) "MAXS for 3D molecular visualization of human antibody conformational changes"
O3-6  YASUHIRO YOSHIDA (University of Occupational and Environmental Health, Japan) "CrotBiopsy:New methods for lung inflammation"
<Oral Presentations O4> »abstracts
『Data Science/Bioinformatics 』
Chair:Tomohiro Sato(RIKEN), Yayoi Natsume(NIBIOHN)
O4-1  Chiduru Watanabe (RIKEN BDR) "Development of FMODB and Auto-FMO protocol through 2022"
O4-2  Nobuaki Yasuo (Tokyo Institute of Technology) "Hit Identification for SARS-CoV-2 Main Protease Using Convolutional Neural Network"
O4-3  Haris Hasic (Elix, Inc.) "Evaluating Computer-assisted Single-step Retrosynthesis: How Significant are Recent Improvements?"
O4-4  Midori Iida (Kyushu Institute of Technology ) "Developing a network-based combination therapy approach for complex diseases"
O4-5  Takayuki Kimura (Tokyo Institute of Technology) "Prediction of Protein Binding Region on RNA with Transformer and Attention Augmentation"
O4-6  Chen Li (Kyushu Institute of Technology) "Molecular Generation using Sequence-based Transformer Generative Adversarial Network"
17:00-19:00 Poster Session (1F Exhibition Hall)
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live Live Streaming Oct.26 (Wed) Oct.26 (Wed) Oct.26 (Wed)


Time 5F 2F 4F
Big Hall Small Hall Togen Fukuju Heian Zuiun Training Room 401 403 407
10:00-12:00 <Plenary Lecture> live
"The new developments of Brain-Tech and IT"
Chair: Masahiro Tsuji(JST)
P-03 Mitsuo Kawato (ATR Computational Neuroscience Laboratories (CNS))
"Digital therapy based on brain imaging and AI"
P-04 Taro Ueno (SUSMED, Inc.)
"Digital technology for sustainable medicine"
12:00-13:30     <Luncheon Seminar>
World Fusion Co., LTD.
<Luncheon Seminar>
Patcore, Inc.
<Luncheon Seminar>
Schrödinger K.K.
13:30-15:00 <Invited Talk> live
"Open the Way to the Future of Healthcare by DX"
Chair: Shinichiro Fujiie (PeptiStar Inc.)
I-04 Masahiro Tsuji (JST)
"Diversification of pharmaceutical modalities"
I-05 Tsuyoshi Sekitani (Osaka University)
"Brain Wave (EEG) AI Analysis for the DX Era"
I-06 Hiroyuki Kobayashi (SHIONOGI & CO., LTD.)
"Trends in Digital Therapeutics and Shionogi's Strategy"
  <Sponsored Session>
SS-04 Fujitsu Limited
  <Oral Presentations O5> »abstracts
『Drug Discovery Application(2)』
Chair:Takashi Ikegami(MOLSIS Inc.), Masakazu Sekijima(Tokyo Institute of Technology)
O5-1  Chikashige Yamanaka (Kyushu Institute of Technology) "De novo generation of drug candidate compounds from disease-specific transcriptome data using deep learning"
O5-2  Kenjiro Tanaka (Graduate School of Pharmaceutical Sciences, Nagoya University) "Data-Driven Understanding of TRPA1 Agonist Diversity"
O5-3  Kazuki Yamamoto (The University of Tokyo) "In Silico and In Vitro Screening for Inhibitors of SARS-CoV-2 Main Protease Avoiding Peptidyl Secondary Amides"
O5-4  David Jimenez Barrero (Elix, Inc.) "Active Learning via Incremental Revelation: Dipeptidyl Peptidase-4 Inhibitors Case Study"
O5-5  Joshua Owoyemi (Elix, Inc.) "SmilesFormer: Language Model for Molecular Design"
O5-6  Nazim Medzhidov (Elix, Inc.) "Hit to Lead Discovery of Benzylpiperidine Acetylcholinesterase Inhibitors Using Generative Models: a Retrospective Case Study"
<Focused Session>
FS-02 Computational ADMET related research presentation
<Focused Session>
FS-03 Medical Data AI Analysis Forum
  <Focused Session>
FS-04 Advanced Measurement and Analysis
15:00-15:30 Poster Session (1F Exhibition Hall)
15:30-17:00 <Symposium> live
S-02 Research activities for supporting drug discovery by in-silico unit of BINDS (AMED)
      <Sponsored Session>
SS-05 OpenEye, Cadence Molecular Sciences
<Oral Presentations O6> »abstracts
『Computational Chemistry (Molecular Recognition)/Structure Activity Relationship/Quantum-Structural Life Sscience』
Chair:Akitoshi Okada(Japan Tobacco Inc.), Daisuke Takaya(Osaka University), Kazutoshi Takahashi(Ajinomoto Co., Inc.)
O6-1  Yuma Handa (Hoshi University) "Understanding RNA sequence specificity of inhibitors of translation initiation factor by dynamical FMO analysis"
O6-2  Hiromu Matsumoto (Kyushu University) "Development of protein-ligand binding affinity evaluation method by combining classical MD and FMO calculations"
O6-3  Hinata Osawa (Graduate School of Medicine, Dentistry and Pharmaceutical Sciences, Division of Pharmaceutical Science of Okayama University) "Structure-Activity Relationship Study of PROTACs against Hematopoietic Prostaglandin D2 Synthase"
O6-4  Katsuki Takebe (Osaka University) "Investigation of hydrogen bond network in the active center of catechol O-methyltransferase by X-ray crystallography and FMO method."
O6-5  Tomoki Yonezawa (Keio University) "PoSSuMds Update : Addition Of Clinical Candidates And COVID-19 Clinical Trials Information"
O6-6  Yuko Tsuchiya (AIRC, AIST) "Databases of similar epitopes, PoSSuMAg, and putative ligand-binding pockets on AlphaFold models, PoSSuMAF"
<Focused Session>
FS-05 Chemical data science and artificial intelligence related research
<Oral Presentations O7> »abstracts
『Molecular Robotics/Regulatory Science』
Chair:Ibuki Kawamata(Tohoku University)
O7-1  Hiroshi Ogata (Tohoku University) "Pattern formation in sol media using branched DNA motifs"
O7-2  Mst Rubaya RASHID (Graduate School of Chemical Sciences and Engineering, Hokkaido University, Japan) "Force measurement of kinesin-propelled microtubules in swarming using electromagnetic tweezers"
O7-3  Chen Ma (Tokyo Institute of Technology) "Order Parameter Analysis of Microtubule Motility Dynamics"
O7-4  Soichiro Hiroi (Graduate School of Arts and Science, The University of Tokyo) "Deep Learning Detection of Giant Vesicles Using a Synthetic Data Set of Confocal Fluorescence Microscopy Images"
O7-5  Xiaoran Hu (Tokyo Institute of Technology) "DNA AFM images in Super-resolution by VR system and Deep Learning"
O7-6  Masanori Niwano (Sumitomo Chemical Co., Ltd.) "A 3D hydrodynamic ocean model simulation and its data analyses targeting waters off Niihama in Seto Inland Sea, Japan"
  <Focused Session>
FS-04 Advanced Measurement and Analysis
17:00-19:00 Poster Session (1F Exhibition Hall)
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live Live Streaming Oct.27 (Thu) Oct.27 (Thu) Oct.27 (Thu)


Time 5F 2F 4F
Big Hall Small Hall Togen Fukuju Heian Zuiun Training Room 401 403 407
10:00-12:00 <Plenary Lecture> live
"New Drug Modalities: From Bench to Bedside"
Chair: Satoshi Obika (Osaka University)
P-05 Hitoshi Kuboniwa (Japan Bioindustry Association, Chugai Pharmaceutical Co., Ltd.)
"Japan's bioeconomy strategy and the development capability for innovative drugs"
P-06 Yoshitaka Nakamura (Nippon Shinyaku Co., Ltd.)
"Research and development of nucleic acid medicines to treat intractable and rare diseases"
12:00-13:30     <Luncheon Seminar>
LS-07 Amazon Web Services Japan G.K.
<Luncheon Seminar>
LS-08 Elsevier Japan KK
Toshikazu Dewa(Elsevier Japan KK)
<Luncheon Seminar>
LS-09 Chem-Bio Informatics Society(CBI)
        This session will be held in Room 406. Registration is closed.

<Organized Session>
OS-02 Meet the legend
13:30-15:00 <Panel Discussion> live
"The Impact of the New Concept of Medicines to Medical Care"
モデレーター:Sakata Tsuneaki (Osaka University)
Masahiro Tsuji (JST)
Yoshihisa Hagihara (AIST)
Satoshi Obika (Osaka University)
Shinichiro Fujiie (PeptiStar Inc.)
Hiroyuki Kobayashi (SHIONOGI & CO., LTD.)
Kaori Fukuzawa (Osaka University)
        <Oral Presentations O8> »abstracts
『Drug Discovery Application(3)/Molecular Robotics』
Chair:Teruki Honma(RIKEN), Ibuki Kawamata(Tohoku University)
O8-1  Shunji Suetaka (The University of Tokyo) "Computational and experimental studies of hot spots in the c-Myb–KIX interaction"
O8-2  Kyosuke Tsumura (FUJIFILM Corporation) "Upgrade of AI-AAM and its application to lead-to-lead and peptide downsizing scaffold hopping"
O8-3  Ryuichiro Ishitani (Preferred Networks, Inc.) "Molecular design method using a reversible tree representation of chemical compounds and deep reinforcement learning"
O8-4  Hirotaka Kondo (Kansai University) "Improvement of a Prototype VR AFM Manipulation System Emulated by a Dispensing Machine"
O8-5  Ken Komiya (Japan Agency for Marine-Earth Science & Technology (JAMSTEC)) "Experimental Investigation of Extended Nucleic Acid Generation Circuits for DNA-based Signal Transduction"
<Focused Session>
FS-06 CBI Young Researchers, Our RX ~New Career, New Collaboration~
<Focused Session>
FS-07 "Omics Principles" Committee
15:00-16:00 <Award ceremony> live
<CBI Award Commemorative Lecture>
Y-01 Tsuyoshi Esaki (Data Science and AI Innovation Research Promotion Center, Shiga University)
"ADME Data Curation and Constructing Prediction Models for Supporting AI Drug Discovery"
16:00- <About CBI2023> live
<Closing Remarks>
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