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<p>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.</p>

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Navigating structure-based drug discovery with emerging innovations in physics- and knowledge-based approaches

  • 期刊论文

  • 出版模式：

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  • 发表日期：

    2025年12月1日

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  • Jordy Homing Lam,
  • Vsevolod Katritch

摘要

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.