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Updated: Jan 14, 2026

Quantitative Structure-Activity Relationship, Activity Prediction, and Molecular Dynamics of Non-nucleotide Reverse Transcriptase Inhibitors
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一个基于图形的机器学习框架,通过拓指数预测抗病毒药物的物理化学性质

Irfan Haider1, Mingchu Li1,2, Muhammad Kamran Jamil3

  • 1School of Software, Dalian University of Technology, Dalian 116024, China.

Journal of chemical information and modeling
|October 20, 2025
PubMed
概括

这项研究引入了一种两阶段的机器学习模型,用于预测抗病毒药物的特性. 该框架使用从分子结构中获得的拓指数准确估计物理化学性质.

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