9th Autumn School on Chemoinformatics 2025
9th Autumn School on Chemoinformatics 2025
The biennial occurrence of the Autumn School on Chemoinformatics marks a significant milestone as it reaches its 9th 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.
Organizer
Data Science Center, Nara Institute of Science and Technology
Date and Time
Day 1 – 13:00 – 18:00, November 18, 2025
Day 2 – 9:30 – 17:50, November 19, 2025
Day 3 – 9:30 – 15:00, November 20, 2025
※The program is now available.
Venue
Nara Kasugano International Forum, Noh Theatre (Access)
Registration Fee
| Participation Category | Registration Fee |
|---|---|
| General | JPY 13,000 |
| Student | JPY 5,000 |
| Consortium Members | Free for up to 5 participants (from the 6th participant: General rate applies) |
| Exhibitors | Free for up to 3 participants (from the 4th participant: General rate applies) |
** Payment details will be sent automatically upon registration.
** Receipts will be available at the on-site registration desk.
** Registration fees are non-refundable.
Reception
Date: Wednesday, November 19, 2025
Time: Starting at 18:10
Venue: Half Time, the underground restaurant at the Nara National Museum (Access)
Participation Fee:
General: JPY 12,000
Student: JPY 5,000
Note: Reception fee applies to all participants, including consortium members and exhibitors.
** Please make payment for both the registration and reception fees together.
** Receipts will be available at the on-site registration desk.
** Reception fees are non-refundable.
Registration
To register, click Registration Form
** Presentation registration is now closed.
Deadlines
[For Oral Presenters and Poster Presenters :]
- Registration
** Registration is now closed. - Full Abstract Submission Deadline: October 10, 2025
For those who have already registered:
– Please download the abstract template from the email you received at the time of registration.
– Prepare a full abstract (2–4 pages) using the template.
– Submit the completed abstract via the upload link provided in the same email. - Registration Fee Payment Deadline: October 27, 2025
Your registration will be completed upon payment confirmation.
Note: The payment deadline has been extended from October 10 to October 27.
[For those wishing to attend the conference only (no presentation):]
- Application and Payment Deadline: October 27, 2025
Your registration will be completed upon payment confirmation.
Guest Speakers (in no particular order)
Prof. Alexander Tropsha (The University of North Carolina at Chapel Hill)
Prof. Jose L Medina-Franco (National Autonomous University of Mexico)
Prof. Alexandre Varnek (University of Strasbourg)
Prof. Dragos Horvath (University of Strasbourg)
Prof. Thierry Langer (University of Vienna)
Prof. Jürgen Bajorath (University of Bonn)
Prof. Gisbert Schneider (ETH Zurich)
Dr. Sharon Bryant (Inte:Ligand)
Prof. Hanoch Senderowitz (Bar-Ilan University)
Prof. Yasushi Okuno (Kyoto University)
Prof. Yoshihiro Yamanishi (Nagoya University)
Prof. Manabu Sugimoto (Kumamoto University)
Prof. Kenji Hori (TS Technology)
Prof. Shigetaka Tomiya (NAIST)
Prof. Mikiya Fujii (NAIST)
Prof. Tomoyuki Miyao (NAIST)
Program
【DAY 1 – Tuesday, November 18】
13：00～13：10 Opening Remarks Kimito Funatsu (NAIST)
[Chair: Kimito Funatsu]
13：10～13：50 【Plenary Lecture – 1】
Prof. Jürgen Bajorath (University of Bonn)
“Chemical Language Models and Prediction Anatomy”
[Chair: Prof. Gisbert Schneider]
13：50～14：30 【Plenary Lecture – 2】
Prof. Alexander Tropsha (The University of North Carolina at Chapel Hill)
“AI/ML approaches for generative chemical design and virtual screening acceleration”
14：30～15：10 【Plenary Lecture – 3】
Prof. Yoshihiro Yamanishi (Nagoya University)
“Data-driven drug search and design by machine learning “
15：10～15：30 【Break】
[Chair: Prof. Yoshihiro Yamanishi]
15：30～15：45 【General Oral Presentation – 1】 Hideya Tanaka (NAIST)
“Quantitative structure–reactivity relationship-guided mechanistic study of nitroxyl radical-catalyzed alcohol oxidation”
15：45～16：00 【General Oral Presentation – 2】 Yuto Iwasaki (NAIST)
“Rapid evaluation of virtually synthesized compounds using a support vector machine model with reactant-wise kernels”
16：00～16：15 【General Oral Presentation – 3】 Yuki Matsukiyo (Nagoya University)
“Omics-based chemical structure generation considering molecular properties via deep reinforcement learning”
16：15～16：25 【Exhibitor Presentation – 1】 MOLSIS Inc.
16：25～16：35 【Exhibitor Presentation – 2】 HULINKS Inc.
[Chair: Prof. Alexandre Varnek]
16：40～17：20 【Plenary Lecture – 4】
Prof. Yasushi Okuno (Kyoto University)
“DX platform for target discovery and drug design”
17：20～18：00 【Plenary Lecture – 5】
Dr. Sharon Bryant (Inte:Ligand)
“Advanced 3D-Pharmacophores for Drug Discovery and De-Risking Neurotoxicity”
【DAY2 – Wednesday, November 19】
[Chair: Prof. Jürgen Bajorath]
9：30～10：10 【Plenary Lecture – 6】
Prof. Gisbert Schneider (ETH Zurich)
“Deep drug design: Advancing from hits to leads”
10：10～10：50 【Plenary Lecture – 7】
Prof. Tomoyuki Miyao (NAIST)
“QSPR modeling approaches representing conformations”
[Chair: Prof. Dragos Horvath]
10：50～11：30 【Plenary Lecture – 8】
Prof. Thierry Langer (Vienna University)
“Next Generation Pharmacophore Modeling: Novel Concepts & Tools for Molecular Design”
11：30～11：40 【Exhibitor Presentation – 3】 S.T. Japan INC.
11：40～11：50 【Exhibitor Presentation – 4】 Chiral Inc.
11：50～13：30【Lunch Break】
[Chair: Prof. Tomoyuki Miyao]
13：30～13：45 【General Oral Presentation – 4】Kowit Hengphasatporn (University of Tsukuba)
“The Full Mechanistic Tale of Pralidoxime in Acetylcholinesterase: Binding, Reaction, and Release”
13：45～14：00 【General Oral Presentation – 5】Pavel SIdorov (Hikkaido University・ICReDD)
“Bridging the Gap: Collaborative Tools for Chemoinformatics and Experimental Chemistry”
14：00～14：15 【General Oral Presentation – 6】Galymzhan Moldagulov (Institute for Basic Science, CARS, UNIST)
“Predicting Ligand-to-Metal Coordination Modes by a Combination of Coordination Templates and Machine Learning”
[Chair: Prof. Thierry Langer]
14：20～15：00 【Plenary Lecture – 9】
Prof. Alexandre Varnek (Strasbourg University)
“Artificial Intelligence: The Future for Synthetic Chemistry?”
15：00～15：40 【Plenary Lecture – 10】
Prof. Kenji Hori (TS Technology)
“Current in the data-driven synthesis route development methods in TS technology (DSRDM in TST) and its applications for fine chemicals”
[Chair: Prof. Manabu Sugimoto]
15：40～17：10 【Poster Presentation (short presentations)】
[Chair: Prof. Hanoch Senderowitz]
17：10～17：50 【Plenary Lecture – 11】
Prof. Jose L Medina-Franco (National Autonomous University of Mexico)
“D-Tools: An Open Platform for Research and education in Chemoinformatics.”
18：10 Reception
【DAY3 – Thursday, November 20】
[Chair: Prof. Jose L Medina-Franco]
9：30～10：10 【Plenary Lecture – 12】
Prof. Dragos Horvath (Strasbourg University)
“Chemography – from Abstract Mathematics to Library Design”
10：10～10：50 【Plenary Lecture – 13】
Prof. Shigetaka Tomiya (NAIST)
“Metrology informatics for electron microscopy”
[Chair: Prof. Shigetaka Tomiya]
10：50～11：30 【Plenary Lecture – 14】
Prof. Hanoch Senderowitz (Bar-Ilan University)
“Materials Informatics for green energy harvesting and storage”
11：30～11：40 【Exhibitor Presentation – 5】 OpenEye, Cadence Molecular Sciences
11：40～11：50 【Exhibitor Presentation – 6】 Elix, Inc.
11：50～12：00 【Exhibitor Presentation – 7】 AFFINITY SCIENCE CORPORATION
12：00～13：30 【Lunch Break】
[Chair: Prof. Kenji Hori]
13：30～14：10 【Plenary Lecture – 15】
Prof. Mikiya Fujii (NAIST)
“Inorganic Materials Design Utilizing Machine Learning and Generative Adversarial Networks”
14：10～14：50 【Plenary Lecture – 16】
Prof. Manabu Sugimoto (Kumamoto University)
“Extended Molecular Representations for Electronic-Structure Informatics and Their Applications”
14：50～15：00 Closing Remarks Kimito Funatsu (NAIST)
【List of Poster Presentations】
※TBA
Contact
Autumn School on Cheminformatics
Data Science Center, Nara Institute of Science and Technology (NAIST)
Tel: +81-743-72-6056, 5393
E-mail: dsc-info(at)dsc.naist.jp
