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Updated: Sep 9, 2025

Author Spotlight: A Computational Approach to Decipher Amino Acid Preferences in Multispecific Protein-Protein Interactions
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Author Spotlight: A Computational Approach to Decipher Amino Acid Preferences in Multispecific Protein-Protein Interactions

Published on: January 26, 2024

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分子ダイナミクスシミュレーション軌道のジェンセン=シャノン分岐によるタンパク質・リガンド相性予測

Kodai Igarashi1, Masahito Ohue1

  • 1Institute of Science Tokyo, Yokohama, Kanagawa 226-8501, Japan.

Biophysics and physicobiology
|September 3, 2025
PubMed
まとめ

この研究は,ディープラーニングの代わりにジェンセン・シャノン分岐を用いて,タンパク質-リガンド結合親和性を予測するためのより迅速な計算方法を導入しています. 新しいアプローチはシミュレーション時間を短縮し,薬剤発見の精度を向上させます.

キーワード:
オートドック Vina結合親和性機械学習タンパク質・リガンド結合

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