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Updated: Feb 26, 2026

Incorporating Target Protein Structure Flexibility and Dynamics in Computational Drug Discovery Using Ensemble-Based Docking Analysis
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無がアフィニティを高める方法:水害性リガンドがほぼ空いたS1'ポケットに結合する

Stefan G Krimmer1, Jonathan Cramer1, Johannes Schiebel1

  • 1Department of Pharmaceutical Chemistry, University of Marburg , Marbacher Weg 6, 35032 Marburg, Germany.

Journal of the American Chemical Society
|July 12, 2017
PubMed
まとめ

水性のS1'ポケットは,水晶学とカロリメトリーによって確認されたように,実質的に水なしです. このポケットの水分化状態が結合親和性に著しく影響することをリガンドの設計が示した.

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