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Updated: Jun 22, 2025

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校准的几何深度学习提高了酶-药物结合预测

Yunan Luo1,2, Yang Liu3,2, Jian Peng3

  • 1School of Computational Science and Engineering, Georgia Institute of Technology, Atlanta, GA, USA.

Nature machine intelligence
|July 4, 2024
PubMed
概括

新的深度学习模型KDBNet使用3D结构预测酶与药物结合的亲缘关系. 这种方法通过准确识别强烈的激酶抑制剂和量化预测不确定性来增强药物发现.

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Determining protein-drug binding can be achieved through indirect and direct methods, each providing valuable insights into the interaction between proteins and drugs.
Indirect methods involve isolating the bound drug from its free form in biological samples such as blood, serum, or plasma. These techniques aim to measure the percentage of drugs bound to proteins. Equilibrium dialysis is a commonly used method where the free drug concentration at equilibrium is measured by separating the bound...
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Many proteins’ biological role depends on their interactions with their ligands, small molecules that bind to specific locations on the protein known as ligand-binding sites. Ligand-binding sites are often conserved among homologous proteins as these sites are critical for protein function.
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The equilibrium binding constant (Kb) quantifies the strength of a protein-ligand interaction. Kb can be calculated as follows when the reaction is at equilibrium:
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Enzyme-linked receptors are cell-surface receptors acting as an enzyme or associating with an enzyme intracellularly. They make excellent drug targets. Drugs can bind to the extracellular ligand-binding domain or directly affect their enzymatic domain and alter their activity.
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