関連する実験動画

Updated: Sep 9, 2025

Development of Inhibitors of Protein-protein Interactions through REPLACE: Application to the Design and Development Non-ATP Competitive CDK Inhibitors
10:33

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

Published on: October 26, 2015

11.4K

薬剤のようなPPI阻害剤の設計のためのホットスポット誘導型ジェネレーティブディープラーニング

Heqi Sun1, Jiayi Li1,2, Yufang Zhang3,4

  • 1State Key Laboratory of Microbial Metabolism, Shanghai-Islamabad-Belgrade Joint Innovation Center on Antibacterial Resistances, Joint International Research Laboratory of Metabolic & Developmental Sciences, School of Life Sciences and Biotechnology, Shanghai Jiao Tong University, Shanghai, 200240, China.

Interdisciplinary sciences, computational life sciences
|September 2, 2025
PubMed
まとめ

Hot2Molは新しいディープラーニングフレームワークで,タンパク質とタンパク質の相互作用 (PPI) の標的型小分子阻害剤を設計しています. このアプローチは 独特で強力で 薬のような化合物を 治療対象として生み出すことで 薬の発見を加速します

キーワード:
生成性AIゲオメトリック・ディープ・ラーニングPPIを標的とする薬物の類似性ファルマコフォアによる設計タンパク質の相互作用阻害剤

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Author Spotlight: Streamlining Protein Target Prediction and Validation via Molecular Docking and CETSA10:21

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関連する概念動画

Drug Discovery: Overview01:26

Drug Discovery: Overview

Drug discovery is a multifaceted process involving extensive screening, testing, and optimization of lead compounds to identify potential new drugs for therapeutic use. It combines several approaches, including screening large numbers of natural products, chemical modification of known active molecules, identification of new drug targets, and rational design based on biological mechanisms and drug-receptor structure. These approaches are carried out in both academic research laboratories and...
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Structure-Activity Relationships and Drug Design01:28

Structure-Activity Relationships and Drug Design

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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.
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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Targets for Drug Action: Overview

Drugs target macromolecules to modify ongoing cellular processes. Primary drug targets include receptors, ion channels, transporters, and enzymes.
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Protein-protein Interfaces

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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