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Updated: Jun 21, 2025

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使用全原子分子动力学和机器学习破译CBL-B抑制剂的选择性

Feng Zhou1, Haolin Du1, Yang Wang1

  • 1Beijing StoneWise Technology Co Ltd., Haidian Street #15, Haidian District, Beijing 100080, China.

ACS medicinal chemistry letters
|July 17, 2024
PubMed
概括

这项研究使用分子动力学和机器学习来了解CBL-B和C-CBL蛋白如何与配体结合. 确定了关键的氨基酸,指导了更有选择性的药物的设计.

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相关概念视频

Ligand Binding Sites02:40

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.
Protein-ligand interactions are quite specific; even though numerous potential ligands surround a cellular protein at any given time, only a particular ligand can bind to that protein. Moreover, a ligand binds only to a dedicated area on the surface of the protein, known as the...
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