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Updated: Jul 6, 2025

Development of Inhibitors of Protein-protein Interactions through REPLACE: Application to the Design and Development Non-ATP Competitive CDK Inhibitors
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使用半经验量子力学改进蛋白质-连接体对接结果:对PDBbind 2016核心集进行测试

Zainab Mohebbinia1, Rohoullah Firouzi1, Mohammad Hossein Karimi-Jafari2

  • 1Department of Physical Chemistry, Chemistry and Chemical Engineering Research Center of Iran, Tehran, Iran.

Journal of biomolecular structure & dynamics
|January 2, 2024
PubMed
概括

这项研究优化了分子对接姿势,使用半经验量子力学 (SQM) 进行药物设计. 将AutoDock Vina和AutoDock4结合在一起,可以提高预测连接体结合的准确性,并有助于虚拟选.

关键词:
分子对接是分子对接.在PDBbind核心套件中,停靠姿势优化;停靠姿势优化;采样和排名权力 采样和排名权力半经验性的量子力学的量子力学.

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