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Updated: Jun 14, 2025

Protein WISDOM: A Workbench for In silico De novo Design of BioMolecules
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最佳分子设计:生成式主动学习 结合再发明与精确的结合性自由能量排名模拟

Hannes H Loeffler1, Shunzhou Wan2, Marco Klähn1

  • 1Molecular AI, Discovery Sciences, R&D, AstraZeneca, Mölndal 431 83, Sweden.

Journal of chemical theory and computation
|September 3, 2024
PubMed
概括

本研究介绍了一种生成主动学习 (GAL) 协议,将AI和物理模拟结合起来,以发现新的药物配体. 该GAL协议有效地识别了高得分,多样化的分子用于药物发现目标.

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The Equilibrium Binding Constant and Binding Strength

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Allosteric proteins have more than one ligand binding site; the binding of a ligand to any of these sites influences the binding of ligands to the other sites. When a protein is allosteric, its binding sites are called coupled or linked.  In the case of enzymes, the site that binds to the substrate is known as the active site and the other site is known as the regulatory site. When a ligand binds to the regulatory site, this leads to conformational changes in the protein that can influence...
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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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