2025 · npj Drug Discovery · Nature · added 2026-04-21
Structure-based drug design is rapidly evolving, driven by advances in both physics-based and knowledge-based methods. These computational approaches are increasingly integrated across all stages of d Show more
Structure-based drug design is rapidly evolving, driven by advances in both physics-based and knowledge-based methods. These computational approaches are increasingly integrated across all stages of drug discovery. Despite remarkable progress, challenges remain in achieving accuracy, generalizability, computational efficiency, and chemical synthesizability. In this review, we provide a critical overview of advances, strengths, and limitations of recent methods. We also discuss synergies between the two concepts that hold promises for future advancements towards their practical applicability. Show less
Identifying drug-target interactions is an important task in drug discovery. To reduce heavy time and financial cost in experimental way, many computational approaches have been proposed. Although the Show more
Identifying drug-target interactions is an important task in drug discovery. To reduce heavy time and financial cost in experimental way, many computational approaches have been proposed. Although these approaches have used many different principles, their performance is far from satisfactory, especially in predicting drug-target interactions of new candidate drugs or targets. Show less