Structure-based drug design (SBDD), which utilizes the three-dimensional
geometry of proteins to identify potential drug candidates, is becoming
increasingly vital in drug discovery. However, traditional methods based on
physiochemical modeling and experts' domain knowledge are time-consuming and
laborious. The recent advancements in geometric deep learning, which integrates
and processes 3D geometric data, coupled with the availability of accurate
protein 3D structure predictions from tools like AlphaFold, have significantly
propelled progress in structure-based drug design. In this paper, we
systematically review the recent progress of geometric deep learning for
structure-based drug design. We start with a brief discussion of the mainstream
tasks in structure-based drug design, commonly used 3D protein representations
and representative predictive/generative models. Then we delve into detailed
reviews for each task (binding site prediction, binding pose generation,
\emph{de novo} molecule generation, linker design, and binding affinity
prediction), including the problem setup, representative methods, datasets, and
evaluation metrics. Finally, we conclude this survey with the current
challenges and highlight potential opportunities of geometric deep learning for
structure-based drug design.

本文系统地回顾了几何深度学习在基于结构的药物设计中的最近进展，并包括了结合位点预测、结合姿势生成、分子生成、连接器设计和结合亲和力预测等任务的详细综述和相关进展的挑战以及潜在机会。