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Updated: Jan 15, 2026

Incorporating Target Protein Structure Flexibility and Dynamics in Computational Drug Discovery Using Ensemble-Based Docking Analysis
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具有灵活拓学的绑定口袋的无定向探索

Fatemeh Fathi Niazi1, Seungmin Yoon2, Khadim Mbacke3

  • 1Department of Computational Mathematics, Science and Engineering, Michigan State University, East Lansing, Michigan 48824, United States.

Journal of chemical theory and computation
|October 9, 2025
PubMed
概括

这项研究引入了药物设计的灵活拓模拟,通过考虑蛋白质灵活性来改善虚拟查. 这种方法揭示了绑定口袋偏好,并更有效地识别了潜在的药物候选者.

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