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Updated: Jan 13, 2026

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增强局部功能结构特征以改善药物向相互作用预测

Baoming Feng1, Haofan Du2, Henry H Y Tong1

  • 1Center for Artificial Intelligence Driven Drug Discovery, Faculty of Applied Sciences, Macao Polytechnic University, Macao 999708, China.

International journal of molecular sciences
|October 29, 2025
PubMed
概括

LoF-DTI通过准确预测药物向相互作用,专注于关键的局部分子特征,提高了药物发现. 这种深度学习框架提高了查效率,并确定了简化药物设计的关键结合点.

关键词:
注意力机制注意力机制药物目标相互作用有门的交叉注意力.当地的功能结构结构.分子模拟分子模拟神经网络的神经网络的神经网络

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