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Updated: Feb 18, 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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DTAP: 薬物標的の親和感とドッキングポーズの共同予測のための統一グラフトランスフォーマーフレームワーク

Junxi Liu1,2,3, Yulian Ding4, Yan Yan3

  • 1Southern University of Science and Technology, Shenzhen 518055, China.

Briefings in bioinformatics
|February 16, 2026
PubMed
まとめ

DTAPは,薬物標的の相互作用を予測するための新しい枠組みであり,同時に結合親和性とドッキングポーズの質を評価します. 大規模な事前に訓練されたモデルと3D構造データを使用して一般化性を向上させ,既存の方法を上回ります.

キーワード:
ドッキングポーズのポーズドラッグ・ターゲット・アフィニティグラフ・トランスフォーマーマルチタスク学習とは予備訓練された大型モデル.

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