TL;DR本文提出了一种生成指定蛋白质结合位点分子的 3D 生成模型，可应用于结构基因设计任务，通过学习原子的概率密度分布并提出自回归采样策略，实现了生成有效和多样性分子的能力，在实验结果中表现出较高的亲和力和良好的药物特性。
Abstract
We study a fundamental problem in structure-based drug design -- generating
molecules that bind to specific protein binding sites. While we have witnessed
the great success of deep generative models in drug design, the existing
methods are mostly string-based or graph-based. They are l