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Updated: Jun 11, 2025

Development of Inhibitors of Protein-protein Interactions through REPLACE: Application to the Design and Development Non-ATP Competitive CDK Inhibitors
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Development of Inhibitors of Protein-protein Interactions through REPLACE: Application to the Design and Development Non-ATP Competitive CDK Inhibitors

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对DPP4,DPP8和DPP9应用的共溶剂分子动力学:重要的结合特征的复制和在抑制剂设计中的使用

Olivier Beyens1, Sam Corthaut2, Sarah Peeters1

  • 1Laboratory of Medicinal Chemistry, Department of Pharmaceutical Sciences, University of Antwerp, Universiteitsplein 1, B-2610 Wilrijk, Belgium.

Journal of chemical information and modeling
|September 27, 2024
PubMed
概括

计算药物设计使用分子动力学模拟探索了二二酶4 (DPP4),DPP8和DPP9的点. 碎片地图被生成为指导这些新兴治疗点的新药支架的发现.

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Quantitative Structure-Activity Relationship, Activity Prediction, and Molecular Dynamics of Non-nucleotide Reverse Transcriptase Inhibitors10:29

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相关概念视频

Conserved Binding Sites01:49

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.
Binding sites are often located in large pockets, and if their location on a protein’s surface is unknown, it can be predicted using various approaches. The energetic method computationally...
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