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Updated: Jul 14, 2026

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

構造ベースの薬剤設計における複数のタンパク質構成の実験的ソースを調査する

Kelly L Damm1, Heather A Carlson

  • 1Department of Medicinal Chemistry, University of Michigan, Ann Arbor, MI 48109-1065, USA.

Journal of the American Chemical Society
|June 9, 2007
PubMed
まとめ

複数の構造を用いたタンパク質の柔軟性を組み込むことで,薬剤の設計が改善されます. NMRアンサンブルは,構造ベースの薬剤設計のための結晶構造よりも,より一般的で正確な活性部位表現を提供します.

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