Session Details
[S14]Spring School in Chemoinformatics 2025 —Cutting-Edge AI in Medicinal Chemistry —
Thu. Mar 27, 2025 3:00 PM - 4:30 PM JST
Thu. Mar 27, 2025 6:00 AM - 7:30 AM UTC
Thu. Mar 27, 2025 6:00 AM - 7:30 AM UTC
Room 9 (Fukuoka International Congress Center: 411 [4F])
Organizer: Kazuma Kaitoh (Grad. Sch. Info., Nagoya Univ.), Tadahaya Mizuno (Grad. Sch. Pharm., UTokyo)
Artificial intelligence (AI) is transforming modern society, with deep learning, the key technology behind generative AI models like ChatGPT, playing a central role in the current AI boom. Its influence extends to pharmaceuticals and chemistry, where systems like AlphaFold are driving advancements in drug discovery. AI is expected to accelerate drug development by aiding in tasks such as drug candidate design and predicting synthetic routes. However, challenges remain, especially concerning the validity and interpretability of AI predictions, which present both concerns and opportunities. Medicinal chemists face the additional challenge of bridging the gap between their field and informatics, requiring a solid understanding of both the potential and limitations of AI.
In this symposium, we invite young cheminformatics researchers to present their latest work and future perspectives. By sharing research on key topics such as compound design, reaction condition optimization, toxicity prediction, and chemical space exploration, we aim to inspire the effective integration of AI into medicinal chemistry, promoting a new era of drug discovery where experiments and AI work in synergy.
In this symposium, we invite young cheminformatics researchers to present their latest work and future perspectives. By sharing research on key topics such as compound design, reaction condition optimization, toxicity prediction, and chemical space exploration, we aim to inspire the effective integration of AI into medicinal chemistry, promoting a new era of drug discovery where experiments and AI work in synergy.
趣旨説明:海東 和麻(名大院情)
[S14-1]How do we engage with chemoinformatics?
○Kazuma Kaitoh1 (1. Nagoya Univ.)
[S14-2]AI-Assisted molecular design in the era of large language models
○Shoichi Ishida1, Tomohiro Sato2, Teruki Honma2, Kei Terayama1,2 (1. YCU, 2. RIKEN)
[S14-3]Computational approaches to side-effects
○Keiko Ogawa1, Hiroaki Iwata2, Rumiko Hosoki1 (1. Ritsumeikan Univ., 2. Tottori Univ.)
[S14-4]Can flow chemistry technology bridge the gap between AI and real lab?
○Shusaku Asano1 (1. Kyushu U.)
[S14-5]Understanding chemical language models for appropriate applications in cheminformatics
○Tadahaya Mizuno1 (1. UTokyo)