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Updated: Jul 8, 2025

Incorporating Target Protein Structure Flexibility and Dynamics in Computational Drug Discovery Using Ensemble-Based Docking Analysis
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增强带姿势采样用于分子对接

Patricia Suriana1, Ron O Dror1

  • 1Department of Computer Science, Stanford University.

ArXiv
|December 11, 2023
PubMed
概括

新的姿势采样方法,GLOW (增强型采样与软化vdW潜力) 和IVES (代组合采样),提高了分子对接的准确性. 这些方法增强了候选连接体姿势的生成,以便更好地训练得分功能和虚拟选.

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