相关实验视频

Updated: Jul 8, 2025

Incorporating Target Protein Structure Flexibility and Dynamics in Computational Drug Discovery Using Ensemble-Based Docking Analysis
08:49

Incorporating Target Protein Structure Flexibility and Dynamics in Computational Drug Discovery Using Ensemble-Based Docking Analysis

Published on: June 20, 2025

175

使用AlphaFold和实验结构来预测GPCR复合体的结构和结合亲缘关系,通过诱导适合对接和自由能量扰动

Dilek Coskun1, Muyun Lihan1, João P G L M Rodrigues1

  • 1Schrödinger, Inc., 1540 Broadway, 24th Floor, New York, New York 10036, United States.

Journal of chemical theory and computation
|December 15, 2023
PubMed
概括

这项研究表明,通过诱导适合对接来改进的AlphaFold模型可以可靠地用于自由能量扰动 (FEP) 计算. 这种方法使得准确的前性药物设计,当实验结构是不可用的.

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