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Updated: Jan 17, 2026

Incorporating Target Protein Structure Flexibility and Dynamics in Computational Drug Discovery Using Ensemble-Based Docking Analysis
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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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使用机器学习技术对蛋白质构成的采样和排名并不能提高刚性蛋白质-蛋白质对接的质量

Roman Stratiichuk1,2, Roman Kyrylenko1, Ihor Koleiev1,3

  • 1Receptor.AI Inc., 20-22 Wenlock Road, London N1 7GU, U.K.

Journal of chemical information and modeling
|September 16, 2025
PubMed
概括

机器学习 (ML) 对于刚性蛋白质-蛋白质对接的 conformational 采样很少改善预测. 目前的ML方法和评分函数难以识别更好的蛋白质结构,突出现有工作流程的局限性.

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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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Ligand Binding Sites

Proteins are dynamic macromolecules that carry out a wide variety of essential processes; however, the activities of most proteins depend on their interactions with other molecules or ions, known as ligands.
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Protein domains are small structurally independent units that are part of a single amino acid chain.  Although these domains are often structurally independent, they may rely on synergistic effects to perform their functions as part of a larger protein. Protein domains may be conserved within the same organism, as well as across different organisms.
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