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深度学习与几何增强分子表示用于扩大大规模的基于对接的虚拟选

Lan Yu1, Xiao He2,3, Xiaomin Fang4

  • 1School of Science, China Pharmaceutical University, Nanjing 210009, China.

Journal of chemical information and modeling
|October 26, 2023
PubMed
概括

一个新的深度学习协议GEM-Screen通过使用几何增强分子表示来增强基于结构的虚拟选. 这种方法可以迅速从大量的化学库中识别出最高分的化合物,提高药物发现效率.

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