Understanding how proteins structurally interact is crucial to modern
biology, with applications in drug discovery and protein design. Recent machine
learning methods have formulated protein-small molecule docking as a generative
problem with significant performance boosts over both traditional and deep
learning baselines. In this work, we propose a similar approach for rigid
protein-protein docking: DiffDock-PP is a diffusion generative model that
learns to translate and rotate unbound protein structures into their bound
conformations. We achieve state-of-the-art performance on DIPS with a median
C-RMSD of 4.85, outperforming all considered baselines. Additionally,
DiffDock-PP is faster than all search-based methods and generates reliable
confidence estimates for its predictions. Our code is publicly available at
$\texttt{this https URL}$

本研究提出了一种基于 DiffDock-PP 的扩散生成模型，能够学习将未束缚的蛋白结构转化为其绑定构象，适用于蛋白质 - 蛋白质对接问题，实现了优于先前方法的性能，并在预测中生成了可靠的置信度估计。