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Updated: Feb 13, 2026

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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NMRアンサンブルの異質性を活用することで,ダイナミックなタンパク質-タンパク質インターフェースに対する小分子発見が可能になります

Hossam Nada, Sungwoo Cho, Ashraf N Abdo

    bioRxiv : the preprint server for biology
    |February 12, 2026
    PubMed
    まとめ

    この研究は,ダイナミックなタンパク質の相互作用を標的とした薬物を発見するための新しい方法であるAtlasNMRを導入します. それは,重要な相互作用を妨害し,疾患モデルで神経保護効果を示す小さな分子であるMC-3を特定しました.

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