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基于结构的药物设计,具有深层次的生成模型

Jesse A Weller1,2, Remo Rohs1,2,3,4

  • 1Department of Quantitative and Computational Biology, University of Southern California, Los Angeles, California 90089, United States.

Journal of chemical information and modeling
|July 26, 2024
PubMed
概括

DrugHIVE是一种新型的深层次变异自编码器,通过比现有方法更快地产生高质量的分子来加速药物设计. 这种可扩展的方法增强了虚拟查,并帮助各种药物发现任务,即使是以前无法访问的目标.

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