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Updated: Jun 23, 2025

Quantitative Structure-Activity Relationship, Activity Prediction, and Molecular Dynamics of Non-nucleotide Reverse Transcriptase Inhibitors
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Quantitative Structure-Activity Relationship, Activity Prediction, and Molecular Dynamics of Non-nucleotide Reverse Transcriptase Inhibitors

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OLB-AC:通过深度图形学习和活动悬崖来优化连接体生物活性

Yueming Yin1,2, Haifeng Hu1, Jitao Yang1

  • 1School of Telecommunications and Information Engineering, Nanjing University of Posts and Telecommunications, Nanjing 210003, China.

Bioinformatics (Oxford, England)
|June 18, 2024
PubMed
概括

这项研究引入了一种新的深度图形学习方法,以优化活动悬崖附近的药物分子,改善生物活性预测并产生新的有效化合物. 该方法通过识别具有改进性质的优化配体来增强药物发现.

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