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基于结构的药物设计与等价扩散模型.

Arne Schneuing1, Charles Harris2, Yuanqi Du3

  • 1École Polytechnique Fédérale de Lausanne, Lausanne, Switzerland. arne.schneuing@epfl.ch.

Nature computational science
|December 9, 2024
PubMed
概括

一种新的扩散模型,DifSBDD,通过生成蛋白标的配体,使基于结构的药物设计成为可能. 这个单一模型处理属性优化,负面设计和部分分子设计,简化药物发现.

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