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Updated: Jul 20, 2025

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

Published on: June 20, 2025

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在AutoDock中灵活的宏循环对接的性能评估.

Matthew Holcomb1, Diogo Santos-Martins1, Andreas F Tillack1

  • 1Department of Integrative Structural and Computational Biology, The Scripps Research Institute, La Jolla, CA 92037, USA.

QRB discovery
|August 2, 2023
PubMed
概括

这项研究验证了用于药物设计的灵活宏循环对接方法. 该方法准确地预测了宏循环构造,改进了像Meeko这样的连接物制备管道.

关键词:
这是一个自动码头.停靠的对接方式宏观循环是一个宏观循环.

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