関連する実験動画

Updated: Sep 10, 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

523

薬剤発見キャンペーンのキノーム全体の選択性のための自由エネルギー計算をWee1ケース研究で活用する

Jennifer Lynn Knight1, Anthony J Clark2, Jiashi Wang2

  • 1Schrödinger, Inc., New York, NY, USA. jennifer.knight@schrodinger.com.

Nature communications
|August 26, 2025
PubMed
まとめ

自由エネルギー計算は 薬物の効力を予測することで 薬物の発見を加速します この研究では,標的と非標的の両方の効果を最適化することによって,選択的なWee1キナーゼ阻害剤を開発するためにこの方法を使用しました.

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