相关实验视频

Updated: Sep 11, 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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梅格达 (MEGDTA):基于蛋白质三维结构和合体图的神经网络的神经网络的多模式药物向亲和力预测

Zhanwei Hou1, Yijun Li1, Haixia Zhai1

  • 1School of Software, Henan Polytechnic University, Jiaozuo, 454000, China.

BMC genomics
|August 12, 2025
PubMed
概括

这项研究介绍了MEGDTA,这是一种用于预测药物向亲和力 (DTA) 的新型计算模型. 通过整合蛋白质3D结构,MEGDTA提高了DTA预测的准确性,加速了药物发现.

关键词:
药物向的亲和力 药物向的亲和力集成图形神经网络的神经网络图形特征空间是图形的特征空间.蛋白质的三维结构 蛋白质的三维结构

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