We introduce IgDiff, an antibody variable domain diffusion model based on a general protein backbone diffusion framework which was extended to handle multiple chains. Assessing the designability and novelty of the structures generated with our model, we find that IgDiff produces highly designable antibodies that can contain novel binding regions. The backbone dihedral angles of sampled structures show good agreement with a reference antibody distribution. We verify these designed antibodies experimentally and find that all express with high yield. Finally, we compare our model with a state-of-the-art generative backbone diffusion model on a range of antibody design tasks, such as the design of the complementarity determining regions or the pairing of a light chain to an existing heavy chain, and show improved properties and designability.

我们引入了IgDiff，这是一种基于一般蛋白质骨架扩散框架的抗体可变域扩散模型，扩展到处理多条链。我们评估了我们模型生成的结构的可设计性和新颖性，发现IgDiff产生出高度可设计的抗体，其中包含了新颖的结合区域。抽样结构的骨干二面角与参考抗体分布显示出良好的一致性。我们实验证实了这些设计的抗体，并发现全部高产。最后，我们将我们的模型与最先进的生成性骨架扩散模型在一系列抗体设计任务中进行了比较，例如互补决定区的设计或将轻链配对到现有重链上，并展示了改进的特性和可设计性。

SE(3)扩散的全新抗体设计