Zero-Shot 3D Drug Design by Sketching and Generating

Siyu Long, Yi Zhou, Xinyu Dai, Hao Zhou

Keywords: Zero-Shot, 3D Drug Design, Pre-training, Generation

Abstract: 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.

TL;DR: A zero-shot drug design method powered by pre-training techniques

Community Implementations: [ 1 code implementation](https://www.catalyzex.com/paper/arxiv:2209.13865/code)