Drug development remains a critical issue in the field of biomedicine.With the rapid advancement of information technologies such as artificial intelligence(AI)and the advent of the big data era,AI-assisted drug development has become a new trend,particularly in predicting drug-target associations.To address the challenge of drug-target prediction,AI-driven models have emerged as powerful tools,of-fering innovative solutions by effectively extracting features from complex biological data,accurately modeling molecular interactions,and precisely predicting potential drug-target outcomes.Traditional machine learning(ML),network-based,and advanced deep learning architectures such as convolutional neural networks(CNNs),graph convolutional networks(GCNs),and transformers play a pivotal role.This review systematically compiles and evaluates AI algorithms for drug-and drug combination-target predictions,highlighting their theoretical frameworks,strengths,and limitations.CNNs effectively identify spatial patterns and molecular features critical for drug-target interactions.GCNs provide deep insights into molecular interactions via relational data,whereas transformers increase prediction accu-racy by capturing complex dependencies within biological sequences.Network-based models offer a systematic perspective by integrating diverse data sources,and traditional ML efficiently handles large datasets to improve overall predictive accuracy.Collectively,these AI-driven methods are transforming drug-target predictions and advancing the development of personalized therapy.This review summa-rizes the application of AI in drug development,particularly in drug-target prediction,and offers rec-ommendations on models and algorithms for researchers engaged in biomedical research.It also provides typical cases to better illustrate how AI can further accelerate development in the fields of biomedicine and drug discovery.

Traditional Chinese medicine (TCM) is characterized by complex, multicomponent herbal formulations that challenge the conventional“one drug, one target” paradigm. Network pharmacology, through the construction of multilayered drug-target-disease networks, provides a systematic framework for unraveling TCM’s multitarget and multipathway mechanisms. Recent advancements in artificial intelligence, particularly large language models (LLMs), further enhance data integration, target identification, and clinical decision-making. This review synthesizes current progress in the application of network pharmacology and LLMs in TCM, highlighting their potential to deepen mechanistic insights and optimize drug discovery. By bridging traditional medical wisdom with modern computational tools, this integrative approach aims to advance the scientific validation of TCM and foster innovative healthcare solutions.

Drug development remains a critical issue in the field of biomedicine. With the rapid advancement of information technologies such as artificial intelligence (AI) and the advent of the big data era, AI-assisted drug development has become a new trend, particularly in predicting drug-target associations. To address the challenge of drug-target prediction, AI-driven models have emerged as powerful tools, offering innovative solutions by effectively extracting features from complex biological data, accurately modeling molecular interactions, and precisely predicting potential drug-target outcomes. Traditional machine learning (ML), network-based, and advanced deep learning architectures such as convolutional neural networks (CNNs), graph convolutional networks (GCNs), and transformers play a pivotal role. This review systematically compiles and evaluates AI algorithms for drug- and drug combination-target predictions, highlighting their theoretical frameworks, strengths, and limitations. CNNs effectively identify spatial patterns and molecular features critical for drug-target interactions. GCNs provide deep insights into molecular interactions via relational data, whereas transformers increase prediction accuracy by capturing complex dependencies within biological sequences. Network-based models offer a systematic perspective by integrating diverse data sources, and traditional ML efficiently handles large datasets to improve overall predictive accuracy. Collectively, these AI-driven methods are transforming drug-target predictions and advancing the development of personalized therapy. This review summarizes the application of AI in drug development, particularly in drug-target prediction, and offers recommendations on models and algorithms for researchers engaged in biomedical research. It also provides typical cases to better illustrate how AI can further accelerate development in the fields of biomedicine and drug discovery.