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Updated: Jul 23, 2025

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量子描述器用于预测和理解迈克尔接收器弹头的结构-活动关系

Ruibin Liu1, Erik A Vázquez-Montelongo1, Shuhua Ma2

  • 1Department of Pharmaceutical Sciences, University of Maryland School of Pharmacy, Baltimore, Maryland 21201, United States.

Journal of chemical information and modeling
|July 18, 2023
PubMed
概括

电子属性,如来自密度函数理论 (DFT) 计算的卡巴尼形成自由能量,可以预测化学弹头的反应性. 这项研究证实了它们对向共价药物发现的有用性,并澄清了特定替代物的作用.

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