{"about":{"site":"https://codewithpapers.app","non_affiliation":"Code with Papers and Syntology are not affiliated with, endorsed by, or sponsored by Papers with Code, Meta, or the pwc-archive mirror.","licence":"CC BY-SA 4.0","licence_url":"https://creativecommons.org/licenses/by-sa/4.0/legalcode","attribution":"https://codewithpapers.app/attribution","modified":"archive material modified by Syntology; see the attribution page"},"url":"/paper/zero-shot-3d-drug-design-by-sketching-and","title":"Zero-Shot 3D Drug Design by Sketching and Generating","arxiv_id":"2209.13865","date":"2022-09-28","proceeding":null,"authors":["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.","url_abs":"https://arxiv.org/abs/2209.13865v2","url_pdf":"https://arxiv.org/pdf/2209.13865v2.pdf","source":{"archive":"pwc-archive (Hugging Face), CC BY-SA 4.0","snapshot":"2025-07-28","licence_url":"https://creativecommons.org/licenses/by-sa/4.0/legalcode","row_kind":"links_only","authors_date_abstract":"arXiv metadata, CC0 1.0 (https://info.arxiv.org/help/license), from the Kaggle arXiv metadata snapshot of 2026-09-12"},"code_links":[{"paper_slug":"zero-shot-3d-drug-design-by-sketching-and","repo_url":"https://github.com/longlongman/DESERT","is_official":1,"mentioned_in_paper":1,"mentioned_in_github":0,"framework":"pytorch","reach":{"status":"ok"}}],"tasks":[],"methods":[],"datasets_introduced":[],"methods_introduced":[],"results":[],"syntology":{"syntology_url":"https://syntology.ai/paper/2209.13865","atlas_url":"https://app.syntology.ai/?focus=2209.13865","mcp":null,"developers":"https://syntology.ai/developers"},"arxiv_metadata":null,"syntology_extracted_results":null}