Residential College | false |
Status | 已發表Published |
Artificial intelligence-driven rational design of ionizable lipids for mRNA delivery | |
Wang, Wei1,2; Chen, Kepan3,4; Jiang, Ting4,5; Wu, Yiyang1,2; Wu, Zheng1,2; Ying, Hang4,5; Yu, Hang4,5; Lu, Jing4,5; Lin, Jinzhong3,4; Ouyang, Defang1,2 | |
2024-12-30 | |
Source Publication | Nature Communications |
ISSN | 2041-1723 |
Volume | 15Issue:1Pages:10804 |
Other Abstract | Lipid nanoparticles (LNPs) have proven effective in mRNA delivery, as evidenced by COVID-19 vaccines. Its key ingredient, ionizable lipids, is traditionally optimized by inefficient and costly experimental screening. This study leverages artificial intelligence (AI) and virtual screening to facilitate the rational design of ionizable lipids by predicting two key properties of LNPs, apparent pKa and mRNA delivery efficiency. Nearly 20 million ionizable lipids were evaluated through two iterations of AI-driven generation and screening, yielding three and six new molecules, respectively. In mouse test validation, one lipid from the initial iteration, featuring a benzene ring, demonstrated performance comparable to the control DLin-MC3-DMA (MC3). Notably, all six lipids from the second iteration equaled or outperformed MC3, with one exhibiting efficacy akin to a superior control lipid SM-102. Furthermore, the AI model is interpretable in structure-activity relationships. |
DOI | 10.1038/s41467-024-55072-6 |
URL | View the original |
Indexed By | SCIE |
Language | 英語English |
WOS Research Area | Science & Technology - Other Topics |
WOS Subject | Multidisciplinary Sciences |
WOS ID | WOS:001389347900018 |
Publisher | NATURE PORTFOLIO,HEIDELBERGER PLATZ 3, BERLIN 14197, GERMANY |
Scopus ID | 2-s2.0-85213719093 |
Fulltext Access | |
Citation statistics | |
Document Type | Journal article |
Collection | Institute of Chinese Medical Sciences |
Corresponding Author | Lin, Jinzhong; Ouyang, Defang |
Affiliation | 1.State Key Laboratory of Quality Research in Chinese Medicine, Institute of Chinese Medical Sciences, University of Macau, Macau, China 2.Faculty of Health Sciences, University of Macau, Macau, China 3.State Key Laboratory of Genetic Engineering, School of Life Sciences, Zhongshan Hospital, Fudan University, Shanghai, China 4.Center for mRNA Translational Research, Fudan University, Shanghai, China 5.Shanghai RNACure Biopharma Co., Ltd, Shanghai, China |
First Author Affilication | Institute of Chinese Medical Sciences; Faculty of Health Sciences |
Corresponding Author Affilication | Institute of Chinese Medical Sciences; Faculty of Health Sciences |
Recommended Citation GB/T 7714 | Wang, Wei,Chen, Kepan,Jiang, Ting,et al. Artificial intelligence-driven rational design of ionizable lipids for mRNA delivery[J]. Nature Communications, 2024, 15(1), 10804. |
APA | Wang, Wei., Chen, Kepan., Jiang, Ting., Wu, Yiyang., Wu, Zheng., Ying, Hang., Yu, Hang., Lu, Jing., Lin, Jinzhong., & Ouyang, Defang (2024). Artificial intelligence-driven rational design of ionizable lipids for mRNA delivery. Nature Communications, 15(1), 10804. |
MLA | Wang, Wei,et al."Artificial intelligence-driven rational design of ionizable lipids for mRNA delivery".Nature Communications 15.1(2024):10804. |
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