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Updated: Jul 18, 2025

Incorporating Target Protein Structure Flexibility and Dynamics in Computational Drug Discovery Using Ensemble-Based Docking Analysis
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冷DTA:利用数据增强和基于注意力的特征融合来预测药物标结合亲和力

Kejie Fang1, Yiming Zhang2, Shiyu Du3

  • 1Faculty of Electrical Engineering and Computer Science, Ningbo University, Ningbo, 315211, China.

Computers in biology and medicine
|August 19, 2023
PubMed
概括

通过使用数据增强和注意力机制,ColdDTA增强了药物目标亲和力 (DTA) 对药物发现的预测. 这种方法在具有挑战性的冷启动场景中提高了模型概括性,优于现有的方法.

关键词:
注意力机制注意力机制数据增强数据增强药物向的亲和力 药物向的亲和力功能融合的特点是:图形神经网络是一个神经网络.

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