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登上Nature子刊封面:上海交大张健团队开发新型AI药物设计平台——ED2Mol,实现先导分子的从头设计与优化
生物世界· 2025-08-24 08:30
Core Viewpoint - The article discusses a new artificial intelligence drug design technology called ED2Mol, which enhances the discovery of bioactive molecules by utilizing electron density information, overcoming limitations of traditional drug design methods [3][4][7]. Group 1: Research Development - The research team from Shanghai Jiao Tong University developed ED2Mol, which creates a unified intelligent framework for generating and optimizing lead molecules, achieving optimal reliability in both inter- and intra-molecular contexts [4][9]. - ED2Mol has shown a success rate exceeding 97% in generating reliable molecules, significantly outperforming existing methods in various benchmarks [7]. Group 2: Application and Validation - The ED2Mol framework has been applied to key real-world targets, successfully identifying bioactive compounds validated in wet laboratories, including FGFR3 inhibitors and CDC42 modulators [9]. - The generated binding modes of these compounds closely match predictions from molecular docking and have been further validated through X-ray co-crystal structures, highlighting the practical utility of ED2Mol in drug design [9].