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Updated: Jun 14, 2025

Author Spotlight: Streamlining Protein Target Prediction and Validation via Molecular Docking and CETSA
10:21

Author Spotlight: Streamlining Protein Target Prediction and Validation via Molecular Docking and CETSA

Published on: February 23, 2024

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从静态结构到动态结构:通过基于图形的深度学习改进绑定亲和度预测

Yaosen Min1, Ye Wei1, Peizhuo Wang1,2

  • 1Institute for Interdisciplinary Information Sciences, Tsinghua University, Beijing, 100084, China.

Advanced science (Weinheim, Baden-Wurttemberg, Germany)
|August 29, 2024
PubMed
概括

这项研究介绍了Dynaformer,这是一种使用分子动力学模拟来预测蛋白质 - 连接体结合亲和力的深度学习模型. Dynaformer 实现了最先进的性能,通过识别有前途的药物化合物来加速药物发现.

关键词:
结合性亲和力是一种结合性亲和力.发现药物的发现.图形变压器 图形变压器分子动力学分子动力学

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