TL;DR
Recent advances at the interface of AI and antibody drug discovery are highlighted, key methodological developments are discussed, and the challenges that remain in translating AI-driven strategies into clinical success are examined.
Artificial Intelligence (AI) is transforming drug discovery by making the process faster, more cost-effective, and more accurate than traditional methods, which often require 10–15 years and billions of dollars to develop a new drug. AI techniques such as machine learning, deep learning, natural language processing, reinforcement learning, and generative AI are widely used for drug target identification, biomarker discovery, molecular screening, toxicity prediction, lead optimization, and clinical trial support. Advanced models including Support Vector Machines (SVM), Random Forests (RF), Convolutional Neural Networks (CNN), Graph Neural Networks (GNN), and Transformers improve the prediction of molecular properties and drug-target interactions, while generative AI enables the design of novel therapeutic molecules. This study reviews AI-driven drug discovery methods, presents a structured AI pipeline from data collection to candidate selection, and evaluates performance using metrics such as prediction accuracy, screening efficiency, lead optimization success, and toxicity reduction. Despite its advantages, AI faces challenges including limited high-quality datasets, model bias, interpretability, regulatory uncertainty, computational complexity, and integration with conventional laboratory workflows. The findings indicate that AI significantly improves drug discovery efficiency, reduces research costs, and accelerates pharmaceutical innovation. Future advancements will rely on explainable AI, multimodal biological data integration, federated learning, and stronger regulatory frameworks.
AutoML mitigates issues by automating key stages of the ML pipeline data preprocessing, model selection, hyperparameter tuning, and evaluation thereby enhancing scalability and reducing dependence on domain expertise.
Medicinal chemistry sits at the center of modern drug discovery, yet translating molecular designs into approved medicines remains slow, expensive, and prone to high attrition across the pipeline from target identification to clinical validation. Artificial intelligence (AI) is beginning to reshape this landscape by enabling large-scale integration, interpretation, and generation of chemical, biological, and clinical data for hypothesis generation, chemical space exploration, and iterative cycles of model-guided design and experimental validation. In this review, we examine how machine learning, deep learning, natural language processing (NLP), and generative modeling are being applied across medicinal chemistry and drug development. We outline the principles of major AI modalities and detail their roles in target discovery, virtual screening, molecular property prediction, de novo molecular design, fragment-based optimization, safety and absorption, distribution, metabolism, excretion, and toxicity (ADMET) assessment, and clinical trial design. We highlight how multimodal data fusion, predictive modeling, and human-AI collaborative frameworks are supporting more informed decisions in rational drug design. At the same time, we critically assess the limitations that constrain real-world impact, including data scarcity and inconsistency, model generalizability and interpretability, evolving regulatory expectations, and the persistent gap between in silico predictions and experimentally validated drug candidates. While a small but growing number of AI-guided molecules have entered clinical development, systematic evidence on whether AI-driven approaches ultimately deliver better drugs or faster timelines than traditional methods is still accruing. We discuss emerging opportunities at the intersection of AI with automation, robotics, multimodal biology, protein structure prediction, and autonomous discovery. With rigorous validation, high-quality datasets, and appropriate regulatory frameworks, AI can become a dependable tool for discovering safer, more effective, and more personalized medicines.
This review emphasizes the influence of new AI platforms like AlphaFold3, molecular interactions are structurally optimized (MISATO), and ZairaChem on the discovery of oncology drugs and examines how AI reconciles chemical design with pharmacological feasibility.
This review highlights the synergy between AI and HTS, emphasizing DL techniques such as convolutional neural networks for bioactivity prediction, recurrent neural networks for de novo design, and reinforcement learning for property optimization.
Artificial intelligence (AI) is evolving from a predictive tool into a foundational computational infrastructure for mechanism-driven pharmacology, fundamentally reshaping drug discovery. This review examines how this transformation addresses persistent challenges in target validation, including data biases and the need for model interpretability, by integrating network pharmacology with advanced deep learning architectures. Specifically, graph neural networks decipher the complex topology of biological systems and transformer models facilitate the fusion of multimodal data, from genomics to real-world clinical records. Coupled with physics-informed neural networks, this integrated framework operates as a predictive computational microscope. It enables comprehensive in silico simulations that span multiple biological scales, encompassing atomic-level molecular interactions and longitudinal patient trajectories. We demonstrate that this AI-driven paradigm is essential for advancing precision medicine, as it systematically translates vast and heterogeneous datasets into testable mechanistic hypotheses. Consequently, this approach accelerates the development of safer, more effective and patient-specific therapies, by de-risking target validation and elucidating novel therapeutic mechanisms. It directly addresses some of the most pressing inefficiencies in contemporary drug discovery and development, offering a pathway towards more rational and efficient therapeutic innovation.