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Updated: Jun 12, 2025

Quantitative Structure-Activity Relationship, Activity Prediction, and Molecular Dynamics of Non-nucleotide Reverse Transcriptase Inhibitors
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开发基于机器学习的特定目标评分函数,用于基于结构的结合亲和力预测人类二基酸脱酶抑制剂的结合亲和力

Jinhui Meng1, Li Zhang1,2,3, Zhe He1

  • 1School of Life Science, Liaoning University, Shenyang, Liaoning, China.

Journal of computational chemistry
|September 26, 2024
PubMed
概括

研究人员开发了一种新的评分功能,TSSF-hDHODH,以识别人类二氨酸脱酶 (hDHODH) 的潜在抑制剂,这是自身免疫性疾病和癌症的目标. 这一功能超过了现有的方法,并确定了crizotinib作为一个有前途的候选人.

关键词:
人类的二基酸脱酶.机器学习是机器学习.分子动力学模拟模拟评分功能是一个得分函数.虚拟选 虚拟选 虚拟选

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