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Title
Japanese:天然物ケミカルバイオロジーを加速する深層学習技術基盤 
English:Accelerating natural product chemical biology with deep learning technology platform 
Author
Japanese: 大上雅史.  
English: Masahito Ohue.  
Language Japanese 
Journal/Book name
Japanese: 
English: 
Volume, Number, Page        
Published date Mar. 26, 2024 
Publisher
Japanese: 
English: 
Conference name
Japanese:日本農芸化学会2024年度大会 
English: 
Conference site
Japanese:世田谷区 
English: 
Official URL https://www.jsbba.or.jp/2024/index.html
 
Abstract With the advancement of natural product chemical biology, many innovative bioactive molecules have been discovered from natural products. However, many of these natural products do not conform to Lipinski’s “Rule-of-Five,” placing them in the Beyond Rule-of-Five chemical space. Current computer science and deep learning technologies struggle to sufficiently analyze compounds in this Beyond Rule-of-Five space, necessitating the development of computational techniques capable of handling more diverse chemical structures. Here, I will introduce the research achievements in computer science technology as a compass for exploring the vast chemical space, focusing on the latest deep learning technologies. Through examples such as molecular design using generative AI, target-binding peptide design using AlphaFold AI, and precise natural product derivative design using free energy perturbation simulations, we will discuss how computer science can contribute to the discovery and functional elucidation of natural products in the Beyond Rule-of-Five chemical space in the field of natural product chemical biology.

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