Zero-Shot 3D Drug Design by Sketching and Generating
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arXiv
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| Hauptverfasser: | , , , |
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| Format: | Preprint |
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2022
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| _version_ | 1866910349801816064 |
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| author | Long, Siyu Zhou, Yi Dai, Xinyu Zhou, Hao |
| author_facet | Long, Siyu Zhou, Yi Dai, Xinyu Zhou, Hao |
| contents | 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. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2209_13865 |
| institution | arXiv |
| publishDate | 2022 |
| record_format | arxiv |
| spellingShingle | Zero-Shot 3D Drug Design by Sketching and Generating Long, Siyu Zhou, Yi Dai, Xinyu Zhou, Hao Computational Engineering, Finance, and Science Biomolecules 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. |
| title | Zero-Shot 3D Drug Design by Sketching and Generating |
| topic | Computational Engineering, Finance, and Science Biomolecules |
| url | https://arxiv.org/abs/2209.13865 |