相关实验视频

Updated: Sep 10, 2025

Author Spotlight: A Computational Approach to Decipher Amino Acid Preferences in Multispecific Protein-Protein Interactions
06:50

Author Spotlight: A Computational Approach to Decipher Amino Acid Preferences in Multispecific Protein-Protein Interactions

Published on: January 26, 2024

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来自分子动力学模拟的空间时间学习对蛋白质 - 配体结合亲缘关系预测的预测.

Pierre-Yves Libouban1, Camille Parisel2, Maxime Song2

  • 1Institute of Organic and Analytical Chemistry (ICOA), UMR7311, Université d'Orléans, CNRS, Pôle de chimie rue de Chartres, 45067 Orléans Cedex 2, France.

Bioinformatics (Oxford, England)
|August 19, 2025
PubMed
概括

我们介绍了MDbind,这是一个由63,000个蛋白质连接体模拟的新数据集,以及改进结合亲和力预测的新型神经网络. 这些模型利用分子动力学 (MD) 模拟来获得更少偏差和更准确的结果.

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Incorporating Target Protein Structure Flexibility and Dynamics in Computational Drug Discovery Using Ensemble-Based Docking Analysis

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