Zero-Shot 3D Drug Design by Sketching and Generating
Siyu Long, Yi Zhou, Xinyu Dai, Hao Zhou
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.
BibTeX
@inproceedings{
long2022zeroshot,
title={Zero-Shot 3D Drug Design by Sketching and Generating},
author={Siyu Long and Yi Zhou and Xinyu Dai and Hao Zhou},
booktitle={Advances in Neural Information Processing Systems},
editor={Alice H. Oh and Alekh Agarwal and Danielle Belgrave and Kyunghyun Cho},
year={2022},
url={https://openreview.net/forum?id=H_xAgRM7I5N}
}