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

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.