Machine Learning-Driven Prediction, Preparation, and Evaluation of Functional Nanomedicines Via Drug-Drug Self-Assembly

Chengyuan Zhang; Yuchuan Yuan; Qiong Xia; Junjie Wang; Kangkang Xu; Zhiwei Gong; Jie Lou; Gen Li; Lu Wang; Li Zhou; Zhirui Liu; Kui Luo; Xing Zhou

doi:10.1002/advs.202415902

Machine Learning-Driven Prediction, Preparation, and Evaluation of Functional Nanomedicines Via Drug-Drug Self-Assembly

Adv Sci (Weinh). 2025 Jan 10:e2415902. doi: 10.1002/advs.202415902. Online ahead of print.

Authors

Chengyuan Zhang¹, Yuchuan Yuan², Qiong Xia³, Junjie Wang³, Kangkang Xu³, Zhiwei Gong³, Jie Lou³, Gen Li³, Lu Wang³, Li Zhou⁴, Zhirui Liu⁵, Kui Luo⁶, Xing Zhou¹

Affiliations

¹ Yunnan Key Laboratory of Stem Cell and Regenerative Medicine, Kunming Medical University, Kunming, 650500, China.
² School of Medicine, Northwest University, Xi'an, 710068, China.
³ Department of Pharmacy, School of Pharmacy and Bioengineering, Chongqing University of Technology, Chongqing, 400054, China.
⁴ Department of Biomedical Engineering, School of Engineering, China Pharmaceutical University, Nanjing, 210009, China.
⁵ Department of Pharmacy, Xinan Hospital, Army Medical University, Chongqing, 400038, China.
⁶ Department of Radiology, and Department of Geriatrics, Huaxi MR Research Center (HMRRC), National Clinical Research Center for Geriatrics Frontiers Science Center for Disease-Related Molecular Network, State Key Laboratory of Biotherapy, West China Hospital, Sichuan University, No. 37 Guoxue Alley, Chengdu, 610041, China.

PMID: 39792782
DOI: 10.1002/advs.202415902

Abstract

Small molecules as nanomedicine carriers offer advantages in drug loading and preparation. Selecting effective small molecules for stable nanomedicines is challenging. This study used artificial intelligence (AI) to screen drug combinations for self-assembling nanomedicines, employing physiochemical parameters to predict formation via machine learning. Non-Steroidal Anti-Inflammatory Drugs (NSAIDs) are identified as effective carriers for antineoplastic drugs, with high drug loading. Nanomedicines, PEG-coated indomethacin/paclitaxel nanomedicine (PiPTX), and laminarin-modified indomethacin/paclitaxel nanomedicine (LiDOX), are developed with extended circulation and active targeting functions. Indomethacin/paclitaxel nanomedicine iDOX exhibits pH-responsive drug release in the tumor microenvironment. These nanomedicines enhance anti-tumor effects and reduce side effects, offering a rapid approach to clinical nanomedicine development.

Keywords: machine learning; nanomedicine; self‐assembly; small‐molecular drug carrier.

Abstract

Grants and funding