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Updated: Sep 9, 2025

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美しい分子の探求: 薬剤設計のための生成モデリングの展望

Remco L van den Broek1, Shivam Patel2, Gerard J P van Westen1

  • 1Division of Medicinal Chemistry, Leiden Academic Centre for Drug Research, Leiden University, Einsteinweg 55, Leiden 2333CC, the Netherlands.

Journal of chemical information and modeling
|September 2, 2025
PubMed
まとめ

合成性,安全性,有効性を優先して"美しい"分子を設計することで,生成性AIは薬の発見を加速させることができます. 人工知能を治療的に価値のある薬剤候補に導くには 人工知能の専門知識を統合することが重要です

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The receptor occupancy theory connects a drug's response to the number of occupied receptors. With higher drug concentrations, more receptors are occupied, leading to increased responses. The formation of drug-receptor complexes involves association and dissociation rates, which reach equilibrium when the forward and backward reactions are equal. The equilibrium association constant (Ka) and its inverse, the equilibrium dissociation constant (Kd), indicate drug affinity. Higher Ka and lower...
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