8th Autumn School of Chemoinformatics in Nara, 2023
8th Autumn School of Chemoinformatics in Nara
The biennial occurrence of the Autumn School on Chemoinformatics marks a significant milestone as it reaches its 8th edition. Serving as a harmonious counterpart to the Summer School on Chemoinformatics hosted at the University of Strasbourg, this international symposium has consistently functioned as a distinguished platform for disseminating cutting-edge initiatives in the field of data-driven chemistry. This upcoming iteration is set to feature insightful presentations by esteemed global leaders in the field of data-driven chemistry. In addition, the program will encompass general oral presentations and poster sessions. The pursuit of data-driven methodologies, inseparable from the fabric of chemical research, has become commonplace in its realm. We hope that this international symposium can catalyze and serve as an aid to your future research and development endeavours.
Date and Time
DAY1 – Tuesday, 28th November 2023 • 10:30-17:40
DAY2 – Wednesday, 29th November 2023 • 9:30-17:20
DAY3 – Thursday, 30th November 2023 • 9:30-15:00
Venue
Nara Kasugano International Forum, Annex 2F (Access, Guide map to the Annex)
Registration Fee
General: JPY 8,000 (Students: JPY 4,000)
※Participation from member companies of the Data-Driven Science Consortium is complimentary.
※Each exhibiting company is entitled to have up to three attendees at no charge. If there are more than three registrants, we kindly ask for general registration.
Please make the payment for the fee at the on-site reception. (Cash only)
We will provide you with the attendance certificate and a receipt at the conference registration desk.
Reception
Wednesday, 29th November 2023 • starts at 18:00
Restaurant “Half Time” in Nara National Museum (Access)
Reception Fee: JPY 10,000 (Students JPY 5,000)
Please make the payment for the fee at the on-site reception. (Cash only)
For those who require receipts, we will issue them at the conference registration desk.
Registration Form
Click here to register ※Registration is now closed.
※Registration will close immediately if the maximum capacity of 150 participants is reached before the registration deadline.
Registration Deadline
Presenters (General Oral Presentations and Poster Presentations) ※The presenter application is now closed.
General Oral Presentations: 15 minutes (including Q&A)
Poster Presentations: Including a 2-minute short presentation
By September 20, 2023 ※Application deadline has been extended.
Please register and submit presentation title and a 200-word abstract in English through the registration form.
By November 11, 2023
After your registration, please download the template from the email you receive and upload your 2 to 4-page presentation abstract using the upload link provided in the same email.
By November 14, 2023
Please make the payment for the participation fee.
※Your registration will be confirmed upon receipt of the bank transfer.
Attendees Only
By November 14, 2023
Please make the payment for the participation fee.
※Your registration will be confirmed upon receipt of the bank transfer.
Organizer
Data Science Center, Nara Institute of Science and Technology
Sponsorship
Division of Chemoinformatics, The Chemical Society of Japan
Society of Computer Chemistry, Japan
The Chem-Bio Informatics Society
Exhibitors
AFFINITY SCIENCE CORPORATION
OpenEye, Cadence Molecular Sciences
World Fusion Co., Ltd.
MOLSIS Inc.
S.T. Japan INC.
Schrödinger K.K.
Iktos
Elix, Inc.
Guest Speakers
Prof. Jürgen Bajorath (Bonn University)
Dr. Sharon Bryant (Inte:Ligand)
Prof. Johann Gasteiger (Erlangen-Nuernberg University)
Prof. Kenji Hori (TS Technology)
Prof. Satoshi Maeda (Hokkaido University)
Prof. Thierry Langer（Vienna University）
Prof. Didier Rognan（Strasbourg University）
Prof. Gisbert Schneider（ETH）
Prof. Manabu Sugimoto（Kumamoto University）
Prof. Shigetaka Tomiya（NAIST）
Prof. Alexandre Varnek（Strasbourg University）
Prof. Yoshihiro Yamanishi （Nagoya University）
Prof. Kazunari Yoshizawa（Kyushu University）
Program（TBD）
※We will progressively provide more detailed information.
DAY1 – Tuesday, 28th November 2023
１０：３０～１０：４０ Opening Remarks Kimito Funatsu（NAIST）
１０：４０～１２：２０ 【Guest Speaker Session 1】
[Chair: Prof. Kimito Funatsu]
・ＰＬ－１ Prof. Johann Gasteiger (Erlangen-Nuernberg University)
“My 50 Years of Chemoinformatics Research“
・ＰＬ－２ Prof. Jürgen Bajorath (Bonn University)
“Chemical Language Models for Molecular Design“
１２：２０～１３：３０ 【Break】
１３：３０～１４：００ 【Exhibitor Presentation 1】
[Chair: Prof. Manabu Sugimoto]
・Ｅ－１ OpenEye, Cadence Molecular Sciences – Gunther Stahl
“Automated Identification of Cryptic Pockets for Drug Discovery“
・Ｅ－２ Schrödinger K.K. – Yuji Takaoka
“Automated Molecular Machine Learning with DeepAutoQSAR”
１４：００～１４：５０ 【Guest Speaker Session 2】
[Chair: Prof. Alexandre Varnek]
・ＰＬ－３ Prof. Satoshi Maeda (Hokkaido University)
“Predicting a Chemical Reaction, its Products, Yields, and Mechanisms by Exploring Quantum Chemical Potential Energy Surfaces“
１４：５０～１５：２０ 【Break】
１５：２０～１６：０５ 【General Oral Presentation】
[Prof. Kenji Hori]
・０－１ Pavel Sidorov (Hokkaido University)
“Predicting Highly Enantioselective Catalysts Using Tunable Fragment Descriptors“
・０－２ Yosuke Harashima (NAIST)
“Data assimilation method for materials exploration based on Bayesian optimization“
・０－３ Swarit Jasial (NAIST)
“Prediction of Monomer Concentrations in Copolymerization Reactions from Infrared (IR) Spectra“
１６：０５～１７：４５ 【Guest Speaker Session 3】
[Chair: Prof. Manabu Sugimoto]
・ＰＬ－４ Prof. Kenji Hori (TS Technology)
“Data-Driven Chemistry for Developing Organic Synthesis Routes for Functional Chemicals“
・ＰＬ－５ Prof. Alexandre Varnek (Strasbourg University)
“Condensed Graph of Reaction – a Swiss-army knife for chemical reactions mining“
DAY2 – Wednesday, 29th November 2023
９：３０～１１：１０ 【Guest Speaker Session 4】
[Chair: Prof. Thierry Langer]
・ＰＬ－６ Prof. Didier Rognan (Strasbourg University)
“Protein structure-based organic chemistry-driven ligand design from billion-size chemical spaces“
・ＰＬ－７ Prof. Yoshihiro Yamanishi (Nagoya University)
“Data-driven drug discovery and healthcare by machine learning“
１１：１０～１１：４０ 【Exhibitor Presentation 2】
[Chair: Prof. Kenji Hori]
・Ｅ－３ MOLSIS Inc. – Yoshirou Kimura
“MOE Overview“
・Ｅ－４ AFFINITY SCIENCE CORPORATION – Tomohiko Tasaka
“Introduction of software tools for de novo molecular design and structure-based methods“
１１：４０～１３：００ 【Break】
１３：００～１３：５０ 【Guest Speaker Session 5】
[Chair: Prof. Jürgen Bajorath]
・ＰＬ－８ Prof. Gisbert Schneider (ETH Zurich)
“De Novo Molecular Design with Machine Intelligence“
１３：５０～１４：２０ 【General Oral Presentation】
[Chair: Prof. Sharon Bryant]
・０－４ Yuki Matsukiyo (Kyushu Institute of Technology)
“Gene expression data-driven scaffold-constrained molecular structure generation by deep neural network“
・０－５ Kazufumi Ohkawa (Asahi Kasei Pharma)
“Development of fingerprints considering chemical reactions“
１４：２０～１６：０５ 【Poster Presentation (short presentations)】
[Chair: Manabu Sugimoto]
※After the 2-minute PowerPoint presentation, those presenting posters will continue with their poster presentations.
１６：１０～１６：４０ 【Exhibitor Presentation ３】
[Chair: Prof. Shigetaka Tomiya]
・Ｅ－５ World Fusion Co., Ltd. – Atsushi Midorikawa
“Challenges in Tracking Life Science Literature and the New Solution ‘PubMedify’“
・Ｅ－６ Elix, Inc. – Casey Galvin
“Molecular Generation of Non-covalent KRAS Inhibitor Candidates Using Machine Learning”
１６：４０～１７：３０ 【Guest Speaker Session 6】
[Chair: Prof. Gisbert Schneider]
・ＰＬ－９ Dr. Sharon Bryant (Inte:Ligand)
“Advanced 3D-Pharmacophores for Bioactive Molecule Discovery and De-Risking Neurotoxicity“
１８：００～ Reception: “Half Time” in Nara National Museum
DAY3 – Thursday, 30th November 2023
９：３０～１１：１０ 【Guest Speaker Session 7】
[Chair: Prof. Kenji Hori]
・ＰＬ－１０ Prof. Shigetaka Tomiya (NAIST)
“Metrology informatics on semiconductor materials“
・ＰＬ－１１ Prof. Thierry Langer (Vienna University)
“Towards Next Generation Pharmacophore Modeling: Concepts and Applications“
１１：１０～１１：４０ 【Exhibitor Presentation 4】
[Chair: Prof. Kazunari Yoshizawa]
・Ｅ－７ S.T. Japan INC. – Ryosuke Sasaki
“Usefulness of Mixture Analysis with Spectra Genius Mixture Master“
・Ｅ－８ Iktos – Hideyoshi Fuji
“Iktos Generative AI Technology to Accelerate Drug Design and Discovery“
１１：４０～１３：００ 【Break】
１３：００～１４：４０ 【Guest Speaker Session 8】
[Chair: Prof. Yoshihiro Yamanishi]
・ＰＬ－１２ Prof. Kazunari Yoshizawa (Kyushu University)
“Catalyst Informatics Study for the Selective Functionalization of Methane“
・ＰＬ－１３ Prof. Manabu Sugimoto (Kumamoto University)
“Electronic-Structure Informatics: Concepts, Extended Methods, and Recent Applications“
１４：４０ Closing Remarks Kimito Funatsu（NAIST）
【List of Poster Presentations】
Ｐ－１ Naoki Matsui (Tokyo Institute of Technology)
”Universal Compositional Descriptors for Ionic Conductivity in Solid Electrolytes“
Ｐ－２ Philippe Gantzer (Hokkaido University)
”Representation of Reaction Networks by Generative Topographic Mapping“
Ｐ－３ Shunsuke Tanahashi (NAIST)
”Improvement of Product Prediction in Polymer Flow Synthesis with Computational Fluid Dynamics“
Ｐ－４ Shuya Masuda (NAIST)
”Exploring P-type oxide semiconductor photocatalysts using machine learning potentials“
Ｐ－５ Mamoru Nishijo (NAIST)
”Designing new materials by closed loop consisting of GAN and first-principles calculation“
Ｐ－６ Daimon Sakaguchi (YOKOHAMA National University)
”Explanation and prediction of nucleophilic reaction’s facial selectivity of cyclic ketones by calculating steric and orbital factor.“
Ｐ－７ Yuuto Matsumoto (YOKOHAMA National University)
”Embedding of compounds names from antioxidant articles is related to compound’s features“
Ｐ－８ A. Nakao (CrowdChem)
”Multi-property prediction model based on patents and PoLyInfo database“
Ｐ－９ Yusuke Aikawa (Kumamoto University)
”Detouring costly quantum-chemistry calculations: Machine-learning prediction of electronic-sturcture-informatics (ESI) descriptors“
Ｐ－１０ Shogo Takasuka (NAIST)
”Process optimization by multi-objective Bayesian Optimization of copolymers radical polymerized in a flow synthesizer.“
Ｐ－１１ Toshiki Naka (NAIST)
”Data assimilation of perovskite-type metal oxides’ band gaps obtained by first-principles calculations and experiments“
Ｐ－１２ Y. Shimo (Tokyo Institute of Technology)
”Comprehensive exploring for cathode materials of fluoride ion batteries“
Ｐ－１３ Ruben STAUB (Hokkaido University)
”Accelerating Artificial Force Induced Reaction path search with Neural Network Potentials“
Ｐ－１４ GIMADIEV Timur (Hokkaido University)
”Graph Neural Networks based Active Learning for Guided Exploration of High-yield Reactions“
Ｐ－１５ Yamato Mizushima (NAIST)
”Development of Base Metal Alloy Catalysts by Cyber-physical Loop Using Electronic Laboratory Notebook“
Ｐ－１６ Rezi Riadhi (NAIST)
”Utilization of Hybrid Fragmentation Fingerprint in SARMs Dataset“
Ｐ－１７ Dmitrii Zankov (Hokkaido University)
”Graph-based Self-Learning Retrosynthesis Planner“
Ｐ－１８ Akinori Sato (NAIST)
”Prediction of reaction yield for high throughput experimental data sets by deep learning“
Ｐ－１９ Kosuke Tanie (NAIST)
”Construction of cyber physical loop including dynamic Monte Carlo simulation and Application to SrTiO3 photocatalyst performance“
Ｐ－２０ Tomoki Imoto (NAIST)
”Construction of machine learning model predicting Bader charges and application of the model to exploration of CO2 reduction electrocatalyst“
Ｐ－２１ Ryuto Baba (NAIST)
”Screening of Sulfide Photocatalyst Materials by Machine Learning“
Ｐ－２２ Shunsuke Nakatani (Keio University)
”Database of metal-phosphine complexes and its application to the prediction of the catalytic abilities using machine learning“
Ｐ－２３ S. Nakata (Kobe University)
”Efficient exploration of the chemical space through the composition of property-specific SMILES language models“
Ｐ－２４ Y. Tateishi (Kumamoto University)
”Electronic-Structure Informatics for Natural Product Drug Discovery: Discovery of α-glucosidase Inhibitors“
Ｐ－２５ Kazuma Kaitoh (Nagoya University)
”Chemical Space Visualization Toward Data-Driven DNA-Encoded Library Design“
Ｐ－２６ Mio Yokoyama (Kumamoto University)
”Predicting Ligand-Receptor Interaction Energies by Electronic-Structure Informatics“
Ｐ－２７ Koki Saiga (Kumamoto University)
”Design and Optimizaiton of Degital-Twins of Perovskite Solar Cells“
Ｐ－２８ Yuki Uchida (Kumamoto University)
”The Electronic-Structure Informatics Web Platform for Discovery of Functional Molecules“
Ｐ－２９ Y. Tsutsumi (Kumamoto University)
”Locally-Described Electronic-Structure Informatics: An Application to Predict Regioselectivity of Glutathione Adducts to Quinone Derivatives“
Ｐ－３０ Kariya Kosuke (Keio University)
”Prediction of Excitation States of Cerium Complexes via Machine Learning“
Ｐ－３１ C. Motono (AIST)
”A search method for novel protein functional site based on the spatial distribution of disease-associated missense variants“
Ｐ－３２ Riho Somaki (Keio University)
”Development of molecular structure search method with Bayesian optimization“
Ｐ－３３ Andrew Jonathan Brahms Simangunsong (UNIVERSITAS INDONESIA)
”AI-Driven Virtual Screening and Molecular Docking for Identifying Potential SARS-CoV-2 Inhibitors from Indonesian Marine and Herbal Resources“
Ｐ－３４ Yuta Aoki (Schrödinger, K.K.)
”Scaling law for machine learning of chemically functionalized metal organic frameworks“
