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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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DTAP:一个统一的图形转换器框架,用于共同预测药物向亲和力和对接姿势

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

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

Briefings in bioinformatics
|February 16, 2026
PubMed
概括

DTAP是一种用于预测药物向相互作用的新框架,同时评估结合亲和力和对接姿势质量. 它通过使用大型预训练模型和3D结构数据来增强通用性,优于现有方法.

关键词:
接姿势对接姿势药物目标亲和力图形变压器 图形变压器多任务学习是多任务学习.预训练的大型模型

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