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Updated: Jul 4, 2025

Author Spotlight: Streamlining Protein Target Prediction and Validation via Molecular Docking and CETSA
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Author Spotlight: Streamlining Protein Target Prediction and Validation via Molecular Docking and CETSA

Published on: February 23, 2024

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CarsiDock:基于大规模的预训练,用于准确的蛋白质 - 连接体对接和选的深度学习范式

Heng Cai1, Chao Shen1,2, Tianye Jian1

  • 1Hangzhou Carbonsilicon AI Technology Co., Ltd Hangzhou 310018 Zhejiang China songjianfei@carbonsilicon.ai dengyafeng@carbonsilicon.ai.

Chemical science
|January 26, 2024
PubMed
概括

CarsiDock是一种新的深度学习模型,通过对数百万个复合体进行预训练,提高了蛋白质-连接体结合的姿势预测准确性. 这种方法可以提高对接准确度和虚拟选性能.

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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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Many proteins form complexes to carry out their functions, making protein-protein interactions (PPIs) essential for an organism's survival. Most PPIs are stabilized by numerous weak noncovalent chemical forces. The physical shape of the interfaces determines the way two proteins interact. Many globular proteins have closely-matching shapes on their surfaces, which form a large number of weak bonds. Additionally, many PPIs occur between two helices or between a surface cleft and a...
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Conserved Binding Sites

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 and Binding Strength

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