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Updated: Sep 16, 2025

Quantitative Structure-Activity Relationship, Activity Prediction, and Molecular Dynamics of Non-nucleotide Reverse Transcriptase Inhibitors
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MPNN-CWExplainer:一个增强的深度学习框架,用于对HIV药物生物活性进行预测,并具有类权重的损失和可解释性

Aga Basit Iqbal1, Assif Assad1, Basharat Bhat2

  • 1Department of Computer Science and Engineering, Islamic University of Science and Technology, Awantipora, Jammu & Kashmir, India.

Life sciences
|July 5, 2025
PubMed
概括

一个新的深度学习模型,MPNN-CWExplainer,增强了对人类免疫缺陷病毒 (HIV) 生物活性的预测. 这种可解释的框架确定了药物发现的关键分子特征.

关键词:
按类别加权的损失.药物发现 药物发现可解释的人工智能在GNNExplainer中使用GNNExplainer.MPNN MPNN 在线观看分子属性预测的预测

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