Electron-density-informed effective and reliable de novo molecular design and optimization with ED2Mol

已完结 10 由杨小木发布于 2025/12/8 15:28:06

DOI:10.1038/s42256-025-01095-7
作者：Mingyu Li,?Kun Song,?Jixiao He,?Mingzhu Zhao,?Gengshu You,?Jie Zhong,?Mengxi Zhao,?Arong Li,?Yu Chen,?Guobin Li,?Ying Kong,?Jiacheng Wei,?Zhaofu Wang,?Jiamin Zhou,?Hongbing Yang,?Shichao Ma,?Hailong Z
文献类型：期刊论文
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Nature

Abstract：Generative drug design opens avenues for discovering novel compounds within the vast chemical space rather than conventional screening against limited libraries. However, the practical utili

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