Advancing Drug Discovery with AI: Machine and Deep Learning Strategies for Target Identification and Precision Nanomedicine
Abstract
The integration of machine learning (ML) and deep learning (DL) into drug discovery and target identification has catalyzed a paradigm shift in pharmaceutical research, enhancing efficiency and translational potential for nano-enabled therapeutics. ML models have demonstrated up to 85% accuracy in predicting drug-target interactions, whereas DL frameworks, such as convolutional neural networks (CNNs), graph neural networks (GNNs), and transformer architectures, can improve molecular property predictions by 40%. AI-driven drug discovery workflows have curtailed drug candidate attrition rates by up to 30% and accelerated discovery timelines by 20%-40%, accentuating their rising industrial and clinical impact. This critical review evaluates the transformative roles of ML and DL in the drug discovery pipeline, emphasizing their capacity to accelerate development timelines and advance precision nano medicine. We analyzed predictive modelling techniques, including quantitative structure-activity relationship (QSAR) and absorption, distribution, metabolism, and excretion (ADME) predictions, which streamline the identification of viable drug candidates, including nanocarrier-enabled drug systems. Virtual screening and bioactivity prediction further refine candidate prioritization, whereas target identification and validation leverage protein-ligand interaction modelling and biological pathway analysis to ensure therapeutic specificity. Additionally, we discuss the profound impact of…
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