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Updated: Sep 9, 2025

Quantitative Structure-Activity Relationship, Activity Prediction, and Molecular Dynamics of Non-nucleotide Reverse Transcriptase Inhibitors
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AdapTor:适应拓回归用于定量结构-活动关系建模

Yixiang Mao1, Souparno Ghosh2, Ranadip Pal3

  • 1Department of Electrical and Computer Engineering, Texas Tech University, Lubbock, TX, 79409, USA.

Journal of cheminformatics
|August 28, 2025
PubMed
概括

自适应拓回归 (AdapToR) 通过增强定量结构-活性关系 (QSAR) 模型来改进药物设计. 这种新方法提供了更好的药物反应预测,增加了解释性和降低了计算成本.

关键词:
癌症药物反应预测药物发现可解释的机器学习QSAR 建模拓回归

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