UM  > Institute of Chinese Medical Sciences
Residential Collegefalse
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 PublicationNature Communications
ISSN2041-1723
Volume15Issue: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.

DOI10.1038/s41467-024-55072-6
URLView the original
Indexed BySCIE
Language英語English
WOS Research AreaScience & Technology - Other Topics
WOS SubjectMultidisciplinary Sciences
WOS IDWOS:001389347900018
PublisherNATURE PORTFOLIO,HEIDELBERGER PLATZ 3, BERLIN 14197, GERMANY
Scopus ID2-s2.0-85213719093
Fulltext Access
Citation statistics
Document TypeJournal article
CollectionInstitute of Chinese Medical Sciences
Corresponding AuthorLin, Jinzhong; Ouyang, Defang
Affiliation1.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 AffilicationInstitute of Chinese Medical Sciences;  Faculty of Health Sciences
Corresponding Author AffilicationInstitute 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.
Files in This Item:
There are no files associated with this item.
Related Services
Recommend this item
Bookmark
Usage statistics
Export to Endnote
Google Scholar
Similar articles in Google Scholar
[Wang, Wei]'s Articles
[Chen, Kepan]'s Articles
[Jiang, Ting]'s Articles
Baidu academic
Similar articles in Baidu academic
[Wang, Wei]'s Articles
[Chen, Kepan]'s Articles
[Jiang, Ting]'s Articles
Bing Scholar
Similar articles in Bing Scholar
[Wang, Wei]'s Articles
[Chen, Kepan]'s Articles
[Jiang, Ting]'s Articles
Terms of Use
No data!
Social Bookmark/Share
All comments (0)
No comment.
 

Items in the repository are protected by copyright, with all rights reserved, unless otherwise indicated.