関連する実験動画

Updated: Sep 9, 2025

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

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既存の医薬品をSARS-CoV-2メインプロテアゼの阻害剤として再利用するための解釈可能なディープラーニングおよび分子ドッキングフレームワーク

Juan Huang1, Jialong Gao1, Qu Chen1

  • 1School of Biological and Chemical Engineering, Zhejiang University of Science and Technology, Hangzhou 310023, China.

Molecules (Basel, Switzerland)
|August 28, 2025
PubMed
まとめ

ディープラーニングと分子ドッキングを組み合わせた新しいハイブリッドフレームワークにより,COVID-19の薬剤発見が加速されます. エナシデニブは,SARS-CoV-2の主なプロテアース阻害剤としての可能性を示しており,さらなる調査が必要である.

キーワード:
SARS-CoV-2 メインプロテアゼ注意力メカニズムディープラーニング薬物の再利用分子ドッキング

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