CBI2021Program

Oct 25 (Mon)

	Time	Zoom Webinar	Zoom Breakout Rooms	Remo Booths
Oct 25 Mon	13:00-17:00		<Tutorial> TS-01 FMO Database tutorial TS-02 A Half-day Overview of Data Science and Artificial Intelligence in the Field of Chemistry: "FS-08: Chemical Data Science and Artificial Intelligence Discussion, Work Shop" Kick-off Meeting Sponsorship

Oct 26 (Tue)

Time

Zoom Webinar

Zoom Breakout Rooms

Remo Booths

Oct
26

Tue

10:00-10:10

10:10-10:30

<Conference Chairperson>
Chair: Hisashi Nakashima (ExaWizards Inc.)

C-01 Yasushi Okuno (Kyoto University)
"Thinking about DX in drug development from COVID-19"

10:30-12:00

<Plenary Lecture>
Chair: Yasushi Okuno (Kyoto University)

P-01 Toshihiro Hayashi (Childcare section chief, Child and Family Policy Bureau (Former chief, Health Policy Bureau) of Ministry of Health, Labour and Welfare)
"Japanese Policy Vision 2021 for the Pharmaceutical Industry -in order to promote drug developments in Japan-"

P-02 Tetsuhiro Niidome (Pharmaceutical Industrial Policy Committee /Eisai Co., Ltd.)
"Efforts to create “Drug Discovery Innovation” in Japan Pharmaceutical Manufacturers Association"

P-03 Ko Ishiyama (ExaWizards Inc.)
"Creating Innovation in the Age of Digital Natives"

12:00-13:00

<Lunchtime Seminar>
LS-01 OpenEye Japan Co., Ltd.
>>Audience Questionnaire

<Enterprise Session>
ES-01(F-2) Amazon Web Services Japan
ES-02(F-2) Dassault Systèmes K.K.
ES-03(F-3) SCSK Corpotration/Graphcore Japan KK
ES-04(F-3) CONFLEX Corporation
ES-05(F-4) Elix, Inc.
ES-06(F-6) Bruker Japan K.K.
ES-07(F-6) MOLSIS Inc.
ES-08(F-7) Patcore, Inc.
ES-09(F-7) Dotmatics Ltd

<Poster Session> Free time
12:30～19:00

13:00-14:30

<Invited Talk & Panel Discussion>
Chair: Taiei Yamada (NVIDIA)

I-01 Daitaro Misawa (SyntheticGestalt)
"How to overcome the barriers to AI drug discovery"

I-02 Shinya Yuki (Elix, Inc.)
"AI Drug Discovery at Elix"

I-03 Koji Hazama (ExaWizards Inc.)
"Shaping a new way of drug discovery through the internalization of digital technology"

<Sponsored Session>
SS-01 G-Search Limited
SS-02 Investigation Group for New Generation Neutron Structural Biology
SS-03 MOLSIS Inc.
SS-04 Bruker Japan K.K.
SS-05 Jubilant Biosys Limited
SS-06 Dotmatics Ltd
SS-07 Lifematics Inc.

14:30-15:00

15:00-16:30

<Symposium>
SP-01
Research activities for supporting drug discovery by in-silico unit of BINDS (AMED)

<Sponsored Session>
SS-11 Elix, Inc.
SS-12 Protein Data Bank Japan (PDBj)/ The Cambridge Crystallographic Data Centre (CCDC)
SS-13 Amazon Web Services Japan
SS-14 World Fusion Co., LTD.
SS-15 INFOCOM CORPORATION
SS-16 Schrödinger
SS-17 Sigma-Aldrich Japan G.K.

<Focused Session>
FS-01 Origin of Life: Toward Origin of Consciousness
FS-02 Medical Data AI Analysis Forum
FS-03 Accelerating drug discovery through in silico prediction

<Oral Presentations1>
『Computational Chemistry (Molecular Modeling)/Computational Chemistry (Molecular Recognition)/Structural Bioscience/Against COVID-19 and infectious diseases』
Chair: Takeshi Ishikawa(Kagoshima University), Akitoshi Okada(Japan Tobacco Inc.)
O1-1 Yoshiharu Mori (Kobe University)
"Free energy profile of tRNA dissociation from ribosome studied by coarse-grained molecular dynamics simulations"
O1-2 Mohini Yadav (Department of Engineering, Chiba Institute of Technology)
"Dynamic residue interaction network analysis of the neuraminidase H274Y mutant conferring drug resistance in influenza virus"
O1-3 Hikari Yoshimoto (Graduate School of Science and Engineering, Kindai University)
"Interaction analysis of AKR1C3-inhibitor complexes using fragment molecular orbital method and molecular dynamics simulation"
O1-4 Chiduru Watanabe (RIKEN BDR, JST PRESTO)
"FMO-based Intermolecular Interaction Energy Analysis between SARS-CoV-2 Spike Protein and Its Drug Candidate Molecules"
O1-5 Hiroyuki Okamoto (Department of Biological Sciences, Graduate School of Science, The University of Tokyo)
"Cryo-EM structure of the MT1-Gi signaling complex"
O1-6 Takashi Matsumoto (Rigaku Corporation)
"SynergyUltra opens a new era with digits of different performances and capabilities in protein crystallography; 4s-4m-40m"
O1-7 Yuya Nishida (Department of Molecular Pharmacology, National Cerebral and Cardiovascular Center)
"Conserved allostery in heme-copper oxidases"

<Oral Presentations2>
『Computational Chemistry (Molecular Modeling)/Drug Discovery application』
Chair:Masakazu Sekijima(Tokyo Institute of Technology), Takashi Ikegami(MOLSIS Inc.), Hirofumi Watanabe（WithMetis Co., Ltd.）
O2-1 Masatake Sugita (Tokyo Inst. Tech.)
"Large-scale membrane permeability prediction of cyclic peptides crossing a lipid bilayer based on enhanced sampling molecular dynamics simulations"
O2-2 Genki Kudo (Physics Department, Graduate School of Pure and Applied Sciences, University of Tsukuba)
"Prediction of the binding mechanism for DNA methyltransferase 3A selective inhibitor using molecular simulation approach"
O2-3 Kazuma Kaitoh (Kyushu Institute of Technology)
"Omics-based Generation of Drug Candidate Molecules with Desired Phenotypes by Machine Learning"
O2-4 Hajime Takashima (PRISM BioLab Co., Ltd.)
"Visualized and quantitative structural analysis of peptidomimetics for PPI drug discovery"
O2-5 Mutsuyo Wada (Fujitsu Japan Ltd.)
"Redesigning the low-molecular weight SHP2 inhibitors with Computational Chemistry"
O2-6 Sota Inoue (Graduate School of Medicine, Kyoto Univ.)
"Interpretable Deep Learning Using Multimodal Graph Convolutional Network for Predicting Compound-Protein Interaction"
O2-7 Ryuichi Sakate (National Institutes of Biomedical Innovation, Health and Nutrition)
"Drug Target Gene-based Analyses of Drug Repositionability in Rare and Intractable Diseases"

16:30-17:00

17:00-19:00

<Poster Session>
17:00-18:00 (odd#)
18:00-19:00 (even#)

Oct 27 (Wed)

Time

Zoom Webinar

Zoom Breakout Rooms

Remo Booths

Oct
27

Wed

10:00-12:00

<Plenary Lecture>
Chair: Akihiko Konagaya (Keisen University)

P-04 Daisuke Miyamoto/Shoko Utsunomiya (Amazon Web Services Japan K.K.)
"Drug discovery research in the cloud "

P-05 Yuzo Shimada (Fujitsu Limited)
"Realistic Solutions to Workstyle Change in Drug Discovery and Material Science Research"

P-06 Mitsunori Ikeguchi (Yokohama City University)
"Molecular Simulations in Supercomputer 'Fugaku' Era"

12:00-13:00

<Lunchtime Seminar>
LS-02 Fujitsu Limited

<Enterprise Session>
ES-01(F-2) Amazon Web Services Japan
ES-02(F-2) Dassault Systèmes K.K.
ES-03(F-3) SCSK Corpotration/Graphcore Japan KK
ES-04(F-3) CONFLEX Corporation
ES-05(F-4) Elix, Inc.
ES-06(F-6) Bruker Japan K.K.
ES-07(F-6) MOLSIS Inc.
ES-08(F-7) Patcore, Inc.
ES-09(F-7) Dotmatics Ltd

<Poster Session> Free time
12:30～19:00

13:00-14:30

<Invited Talk>
Chair: Hirofumi Watanabe (WithMetis Co., Ltd.), Keiko Kumazawa (Teijin Pharma Limited), Tsuyoshi Esaki (Shiga University)

I-04 Shinta Nakayama (NextInt Co.,Ltd.)
"What is DX?"

I-05 Tomoyuki Miyao (Nara Institute of Science and Technology (NAIST))
"Informatics tools for small molecule drug discovery"

I-06 Masaaki Kotera (Preferred Networks, Inc.)
"Elemental and related technologies for AI drug discovery and their potential"

<Sponsored Session>
SS-21 Dassault Systèmes K.K.
SS-22 Amazon Web Services Japan
SS-23 "AI-based Substance Hazard Integrated Prediction System (AI-SHIPS) Project" (The Ministry of Economy, Trade and Industry, Research and Development)

<Focused Session>
FS-04 Advanced Measurement and Analysis
FS-05 Integration of Structural Biology and Quantum Chemistry in Metalloproteins
FS-06 "Omics Principles" Committee

14:30-15:00

15:00-16:30

<Symposium>
SP-02
Japan Agency for Medical Research and Development(AMED)
"Initiatives of AMED-BINDS for Structural Analysis of Proteins"

<Focused Session>
FS-04 Advanced Measurement and Analysis
FS-05 Integration of Structural Biology and Quantum Chemistry in Metalloproteins
FS-07 Collaboration between WET researchers and computational toxicology in drug discovery, and the latest safety assessment research and Ames/QSAR international challenge program

<Oral Presentations3>
『ADMET/Bioinformatics/Molecular robotics/Others』
Chair:Yayoi Natsume(National Institutes of Biomedical Innovation, Health and Nutrition), Ibuki Kawamata(Tohoku University), Kazuyoshi Ikeda(RIKEN/Keio University)
O3-1 Hideaki Mamada (Japan Tobacco Inc. / Meiji Pharmaceutical University)
"Novel QSAR approach for clearance prediction, combination DeepSnap-Deep Learning, and conventional machine learning"
O3-2 Satoko Namba (Department of Bioscience and Bioinformatics, Faculty of Computer Science and Systems Engineering, Kyushu Institute of Technology)
"From drug repositioning to target repositioning: omics-based prediction of therapeutic targets for a variety of diseases"
O3-3 Zhaonan Zou (Dept Drug Discov Med, Grad Sch Med, Kyoto Univ)
"Transcription factor binding profiling using chemically induced genes by ChIPEA"
O3-4 Tomokazu Shibata (Department of Bioscience and Bioinformatics, Kyushu Institute of Technology)
"Food digital transformation: large-scale prediction of food functions and elucidation of the mode-of-action"
O3-5 Xiaoran Hu (School of Computing, Tokyo Institute of Technology Molecular Robot Research Institute, Co., Ltd.)
"Construction of super-resolution DNA AFM images with VR DNA molecular models"
O3-6 Taisei Mori (Tohoku University)
"Simulating Self-replication of Linear Structures"
O3-7 Chen Ma (School of Computing, Tokyo Institute of Technology)
"Tracking microtubule groups with deep learning and optical flow"

<Oral Presentations4>
『Data Science/Drug Discovery application/Clinical application』
Chair:Tomohiro Sato(Yokohama City University), Hirohisa Nagahori(SUMITOMO CHEMICAL COMPANY, LIMITED)
O4-1 Chen Li (Kyushu Institute of Technology)
"Transformer-based Generative Adversarial Networks for Generating Molecules with Desired Properties"
O4-2 Haris Hasic (Department of Computer Science, School of Computing, Tokyo Institute of Technology/Elix Inc.)
"RetroSynthWAVE: An Open-Source Software Platform for Efficient Chemical Synthesis Research"
O4-3 Romeo Cozac (Elix, Inc.)
"Graph Convolutional Networks for Ligand-based Virtual Screening against the Androgen Receptor"
O4-4 David Jimenez (Elix, Inc.)
"Leveraging Self-Supervised Contextual Language Models for Deep Neural Network Antibody CDR-H3 Loop Predictions"
O4-5 Pierre Wuthrich (Elix, Inc.)
"Using Attribution-based Explainability to Guide Deep Molecular Optimization"
O4-6 Laurent Dillard (Elix, Inc.)
"Improving Molecular Property Prediction using Self-supervised Learning"
O4-7 Sae Okamoto (Kyushu Institute of Technology)
"Estimation of disease preventive drugs and therapeutic targets using clinical big data"

16:30-17:00

17:00-19:00

<Poster Session>
17:00-18:00 (even#)
18:00-19:00 (odd#)

Oct 28 (Thu)

Time

Zoom Webinar

Zoom Breakout Rooms

Remo Booths

Oct
28

Thu

10:00-12:00

<Plenary Lecture>
Chair: Kenji Mizuguchi (National Institutes of Biomedical Innovation, Health and Nutrition)

P-07 Yayoi Natsume (National Institutes of Biomedical Innovation, Health and Nutrition)
"Development of Artificial Intelligence to Accelerate Drug Discovery -Drug target discovery by utilizing clinical information-"

P-08 Yoshihiro Yamanishi（Kyushu Institute of Technology）
"Data-driven drug discovery and healthcare by artificial intelligence"

P-09 Atsushi Hasuoka (JPMA/Takeda Pharmaceutical Co., Ltd.)
"AI development for drug discovery by the collaboration of industry, academia and government"

P-10 Kenji Tabata (Modality Research Labs. Astellas Pharma Inc.)
"Data-driven drug discovery and digital transformation in modality research at Astellas"

12:00-13:00

<Lunchtime Seminar>
LS-03 Elsevier Japan KK

<Enterprise Session>
ES-01(F-2) Amazon Web Services Japan
ES-02(F-2) Dassault Systèmes K.K.
ES-03(F-3) SCSK Corpotration/Graphcore Japan KK
ES-04(F-3) CONFLEX Corporation
ES-05(F-4) Elix, Inc.
ES-06(F-6) Bruker Japan K.K.
ES-07(F-6) MOLSIS Inc.
ES-08(F-7) Patcore, Inc.
ES-09(F-7) Dotmatics Ltd

13:00-14:30

<Symposium>
SP-03
"Reviewing the five years of the AMED-MPS Project -The future of MPS (microphysiological systems) -"

<Focused Session>
FS-08 "Chemical Data Science and Artificial Intelligence Discussion, Work Shop" Kick-off Meeting　: Organized by the Computational Toxicology Study Group
FS-09 Frontiers of Computational Science for Peptide Drug Discovery

<Oral Presentations5>
『Computational Chemistry (Molecular Modeling)/Computational Chemistry (Molecular Recognition)/Molecular robotics』
Chair: Yusuke Sato(Tohoku University), Yuji Takaoka(Dassault Systemes K.K.)
O5-1 Hiroki Ozono (Kagoshima University)
"Visualization of the interfacial electrostatic complementarity: A method for analysis of protein-protein interaction based on fragment molecular orbital method"
O5-2 Suyong Re (National Institutes of Biomedical Innovation, Health and Nutrition)
"gREST prediction of substrate bindings to stereoselective enzymes"
O5-3 Ikuo Kurisaki (Kobe Univ., Grad. Sch. Sys. Inform.)
"Prediction of Disassembly Pathway of Multimeric Protein Complex by Hybrid Monte Carlo Simulations"
O5-4 Ken Komiya (Japan Agency for Marine-Earth Science and Technology)
"Investigation of the optimal arrangement of state sequences for efficient operation of a DNA state machine"
O5-5 Gregory Gutmann (Tokyo Institute of Technology)
"Toward Hands-on Molecular Design and Testing Enabled by Interactive VR Simulation"
O5-6 Hirotaka Kondo (Kansai University, Organization for Research and Development of Innovative Science and Technology)
"Development of a prototype VR AFM manipulation system emulated by a dispensing machine"

<Poster Session>
12:30-14:30

14:30-15:00

15:00-16:30

<Award ceremony> Oral PRST awards, Poster awards, CBI award

<CBI Award Commemorative Lecture> 15:20-16:20

Kazuo Kitaura（Fukui Institute for Fundamental Chemistry, Kyoto University)
"The Fragment Molecular Orbital Method and Intermolecular Interactions"




<Japanese>	➤Oct 25 Mon ➤Oct 26 Tue ➤Oct 27 Wed ➤Oct 28 Thu	(update: 2021.10.24)