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采用分子构造用于以等效图形神经网络和深度多实例学习的基于基的虚拟选

Yaowen Gu1,2, Jiao Li1, Hongyu Kang1,3

  • 1Institute of Medical Information (IMI), Chinese Academy of Medical Sciences and Peking Union Medical College (CAMS & PUMC), Beijing 100020, China.

Molecules (Basel, Switzerland)
|August 26, 2023
PubMed
概括

这项研究引入了一种新的深度学习方法,EquiVS,用于基于联体的虚拟选 (LBVS),该方法包含3D分子构造. 通过使用新的基准数据集和先进的神经网络架构,EquiVS通过准确预测分子生物活性来改善药物发现.

关键词:
基准数据集是一个基准数据集.生物活性的预测预测.同等变量图形神经网络的神经网络分子构造的分子构造.多个实例的学习学习多个实例的学习.虚拟选是虚拟的选.

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