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Updated: Jun 8, 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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基于预先训练的蛋白质语言模型与对比学习的蛋白质小分子结合部位预测

Jue Wang1, Yufan Liu2, Boxue Tian3

  • 1MOE Key Laboratory of Bioinformatics, State Key Laboratory of Molecular Oncology, Beijing Frontier Research Center for Biological Structure, School of Pharmaceutical Sciences, Tsinghua University, Beijing, 100084, China.

Journal of cheminformatics
|November 7, 2024
PubMed
概括

我们开发了CLAPE-SMB,这是一种使用蛋白质语言模型和对比学习的新工具,可以准确预测蛋白质上的小分子结合点,即使是没有晶体结构的蛋白质. 这推动了结构导向药物设计的进步.

关键词:
相反的学习学习.药物发现 药物发现本质上是无序的蛋白质.蛋白质语言模型的模型蛋白质-小分子结合部位预测预测

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Author Spotlight: A Computational Approach to Decipher Amino Acid Preferences in Multispecific Protein-Protein Interactions06:50

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A Protocol for Computer-Based Protein Structure and Function Prediction16:41

A Protocol for Computer-Based Protein Structure and Function Prediction

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An organism can have thousands of different proteins, and these proteins must cooperate to ensure the health of an organism. Proteins bind to other proteins and form complexes to carry out their functions. Many proteins interact with multiple other proteins creating a complex network of protein interactions.
These interactions can be represented through maps depicting protein-protein interaction networks, represented as nodes and edges. Nodes are circles that are representative of a protein,...
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