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Updated: Sep 17, 2025

Methods for the Discovery of Novel Compounds Modulating a Gamma-Aminobutyric Acid Receptor Type A Neurotransmission
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使用强化学习和基于结构的药物设计来识别纳米分子腺A2A受体配体

Morgan Thomas1, Pierre G Matricon2, Robert J Gillespie2

  • 1Centre for Molecular Informatics, Department of Chemistry, University of Cambridge, Cambridge, UK.

Nature communications
|July 1, 2025
PubMed
概括

我们开发了一种新的AI方法,将化学语言模型和基于结构的药物设计结合起来,以创建新的药物分子. 这种方法成功地确定了具有高结合活性和新型化学结构的有力腺A2A受体配体.

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