[S41] Digital Medicinal Chemistry for Disruptive Innovation

Mon. Mar 27, 2023 1:50 PM - 3:50 PM [Room C1] Institute for the Advancement of Higher Education: S1 (Bldg. S: 1F)

Organizer: Kiyosei Takasu, Shinichiro Fuse, Yusuke Sasano

Although the importance of a small molecule modality is still highly recognized, new drug development is becoming more difficult and a number of new small molecule drugs has decreased. Against this tough situation, in order to keep Japan at the top of the world in the field of medicinal chemistry and synthetic chemistry, it is an urgent task to establish a globally leading research platform for interdisciplinary investigations that can bring about breakthrough innovations. On the other hand, "informatics" has made remarkable progress, and is currently in the midst of a global "artificial intelligence (AI)" and "digital transformation (DX)" boom. They are attracting significant attention in the field of healthcare, including pharmaceutical sciences. In the past few years, data-driven research combining machine learning and deep learning with organic chemistry has been gaining momentum in industry, government, and academia. Its potential in medicinal chemistry has been demonstrated and are expected to grow. In this symposium, we would like to introduce the latest research results and trends from researchers working on digital medicinal chemistry (fusion of different fields of experimental science and information science) and discuss future prospects.

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オーガナイザー挨拶：高須清誠（京大院薬） (1:50 PM - 1:55 PM)

1:55 PM - 2:10 PM

[S41-01] Digitalization-driven transformative organic synthesis (Digi-TOS) in pharmaceutical research

○Takashi Ohshima¹ (1. Grad. Sch. Pharm. Sci., Kyushu Univ.)

2:10 PM - 2:35 PM

[S41-02] Development of small molecule drug screening method driven by machine learning

○Tomoyuki Miyao¹ (1. NAIST Data Science Center)

2:35 PM - 3:00 PM

[S41-03] Data-driven fine chemical synthesis with minimum training set

○Shinobu Takizawa¹ (1. SANKEN, Osaka Univ.)

3:00 PM - 3:25 PM

[S41-04] Flash synthetic chemistry led by digital transformation of microflow research

○Aiichiro Nagaki¹ (1. Faculty of Science, Hokkaido University)

3:25 PM - 3:50 PM

[S41-05] Machine learning in medicinal chemistry

○Keiji Ogura¹, Yusuke Tateno¹, Hiromi Nakai¹, Kousuke Maeda¹, Kazunari Hattori¹ (1. Laboratory for Medicinal Chemistry Research, Shionogi & Co., Ltd.)