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Updated: May 24, 2025

Quantitative Structure-Activity Relationship, Activity Prediction, and Molecular Dynamics of Non-nucleotide Reverse Transcriptase Inhibitors
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莱斯科尔 (LeScore):一个评分函数,它包含了蛋白质 - 干对接的气结合处罚

Aowei Xie1, Guangjian Zhao2, Huicong Liang2

  • 1College of Food Science and Engineering, Ocean University of China, Qingdao, 266404, Shandong, People's Republic of China.

Journal of molecular modeling
|March 3, 2025
PubMed
概括

一个新的评分功能,LeScore,通过惩罚断裂的水键来改善分子对接. 这提高了预测结合能量的准确性,并在虚拟选中识别活性化合物.

关键词:
结合性亲缘关系是一种结合性亲缘关系.气结合处罚 气结合处罚分子对接是分子对接.蛋白配体相互作用评分功能 评分功能虚拟选是一个虚拟的选.

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