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积极学习FEP使用3D-QSAR来优先考虑药物化学中的生物同位素

Venkata K Ramaswamy1, Matthew Habgood1, Mark D Mackey1

  • 1Cresset, New Cambridge House, Bassingbourn Road, Litlington SG8 0SS, Cambridgeshire, United Kingdom.

ACS medicinal chemistry letters
|June 18, 2025
PubMed
概括

这项研究引入了一个积极的学习工作流程,将3D-QSAR和绑定自由能量计算结合起来,以有效地确定药物发现的最佳生物异构体替代物. 这种方法快速优先考虑分子,在候选优化中节省时间和资源.

关键词:
3D-QSAR 是一个3D-QSAR.在FEPEP中,FEP是FEP."火花火花"就是一个火花.积极学习是积极学习.生物异体是一种生物异体.

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