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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

結合運動の構造的決定因子としてのシールドされた水素結合:薬物設計における応用

Peter Schmidtke1, F Javier Luque, James B Murray

  • 1Departament de Fisicoquímica, Facultat de Farmàcia, Universitat de Barcelona, Av. Joan XXIII s/n, 08028 Barcelona, Spain.

Journal of the American Chemical Society
|October 11, 2011
PubMed
まとめ

埋もれた極性原子を含む,水で遮断された水素結合は,分子相互作用を遅らせる. この発見は,薬物の標的結合動態を予測し,構造動態関係に基づく薬剤設計を最適化するための新しい方法を提供します.

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