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Updated: Sep 13, 2025

Author Spotlight: Streamlining Protein Target Prediction and Validation via Molecular Docking and CETSA
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机器学习揭示了SARS-CoV-2 Mpro 抑制剂的结合性亲和和药物相似性之间的对抗性趋势

Anacleto Silva de Souza1, Vitor Martins de Freitas Amorim1, Eduardo Pereira Soares1

  • 1Department of Microbiology, Institute of Biomedical Sciences, University of São Paulo, Sao Paulo 05508-000, Brazil.

Viruses
|July 30, 2025
PubMed
概括

设计SARS-CoV-2 Mpro抑制剂需要平衡目标亲和力和类似药物的特性. 机器学习和模拟显示,优化结合可能会对药理动力学产生负面影响,突出显示需要一种平衡的计算方法.

关键词:
这就是SARS-CoV-2病毒.发现药物的发现.热到的优化挑战.机器学习是机器学习.主要蛋白质酶的主要蛋白质酶分子动力学模拟,分子动力学模拟

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