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Updated: Jan 27, 2026

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基于结构的药物设计中扩散模型的通用约束性亲和指导

Yue Jian1, Curtis Wu2, Danny Reidenbach3

  • 1Department of Chemical & Biomolecular Engineering, University of California, Berkeley, Berkeley, California 94720, United States.

Journal of chemical information and modeling
|January 26, 2026
PubMed
概括

我们开发了BADGER,这是一个框架,用于增强基于结构的药物设计的扩散模型. 它通过指导分子生成来提高联体蛋白结合亲和力,从而导致更好的药物候选者.

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Drug interactions are a critical aspect of pharmacology and can occur when two or more drugs compete for the same binding site. This competition can result in one drug displacing another, altering the effect of the displaced drug. Drug interactions are complex processes that rely heavily on how much of the displacer drug is present and how strongly it can bind to the same sites as the displaced drug.
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