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Zero-Shot 3D Drug Design by Sketching and Generating
Siyu Long · Yi Zhou · Xinyu Dai · Hao Zhou


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.

Author Information

Siyu Long (Nanjing University)
Siyu Long

Now, I am a Ph.D. student at the AI school of Nanjing University and a member of the NJUNLP group. My research interest mainly focuses on designing bio-structure using NLP technology. Contact me, if you are also interested in this topic :).

Yi Zhou (Bytedance)
Xinyu Dai (Nanjing University)
Hao Zhou (Bytedance AI Lab)

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