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Updated: Jan 9, 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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通过流量匹配来适应基于结构的蛋白质-蛋白质对接的共同折叠模型

Da Xu1, Lee-Shin Chu1, Jeffrey J Gray1

  • 1Department of Chemical and Biomolecular Engineering, Johns Hopkins University, Baltimore, MD, USA.

bioRxiv : the preprint server for biology
|December 11, 2025
PubMed
概括

我们开发了AF2Dock,这是一种基于结构的新型蛋白质-蛋白质对接方法,适应了共折叠模型. AF2Dock在预测抗体-抗原复合体方面表现出色,优于纳米体目标的现有方法.

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Development of Inhibitors of Protein-protein Interactions through REPLACE: Application to the Design and Development Non-ATP Competitive CDK Inhibitors10:33

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