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Updated: Feb 14, 2026

Incorporating Target Protein Structure Flexibility and Dynamics in Computational Drug Discovery Using Ensemble-Based Docking Analysis
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通过不同的计算方法探索基于 thiazole urea 的 Gyr B 抑制剂的结构性探索:贝叶斯分类,分子对接和以自由能量为灵感的分子动力学模拟

Yuvraj Kumar1, Arijit Bhattacharya1, Swati Dogra1

  • 1Molecular Modelling Laboratory (MML), Department of Pharmaceutical Sciences and Drug Research, Punjabi University, Patiala, India.

Journal of molecular graphics & modelling
|February 12, 2026
PubMed
概括

耐多药结核病 (MDR-TB) 是一个全球性的威胁. 这项研究使用计算方法来识别DNA Gyrase亚单元B (Gyr B) 抑制剂的关键特征,从而设计出新的候选药物.

关键词:
贝叶斯的分类是贝叶斯的分类.自由能源格局 (FEL) 格局模拟MD的模拟方法分子指纹是分子指纹.提亚醇尿素是一种尿素.

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