论文标题
通过素描和生成零射3D药物设计
Zero-Shot 3D Drug Design by Sketching and Generating
论文作者
论文摘要
药物设计是药物发现周期中的关键步骤。最近，各种基于深度学习的方法通过从头开始生成新的分子来设计药物，避免穿越大型药物库。但是，它们取决于稀缺的实验数据或耗时的对接模拟，从而导致训练数据有限和生成速度缓慢的问题过度拟合。在这项研究中，我们提出了零拍药设计方法沙漠（通过素描和生成的药物设计）。具体而言，沙漠将设计过程分为两个阶段：素描和生成，并用分子形桥接它们。两阶段的时尚使我们的方法能够利用大型分子数据库来减少对实验数据和对接模拟的需求。实验表明，沙漠以快速的速度实现了新的最先进。
Drug design is a crucial step in the drug discovery cycle. Recently, various deep learning-based methods design drugs by generating novel molecules from scratch, avoiding traversing large-scale drug libraries. However, they depend on scarce experimental data or time-consuming docking simulation, leading to overfitting issues with limited training data and slow generation speed. In this study, we propose the zero-shot drug design method DESERT (Drug dEsign by SkEtching and geneRaTing). Specifically, DESERT splits the design process into two stages: sketching and generating, and bridges them with the molecular shape. The two-stage fashion enables our method to utilize the large-scale molecular database to reduce the need for experimental data and docking simulation. Experiments show that DESERT achieves a new state-of-the-art at a fast speed.
