转移学习使得从超大化学空间发现ESKAPE病原体的亚微分子抗菌剂成为可能

Miguel García-Ortegón1,2,3, Srijit Seal3,4, Emily Geddes4

  • 1Statistical Laboratory, University of Cambridge Wilberforce Rd Cambridge CB3 0WA UK sb2116@cam.ac.uk miguel.garcia.ortegon@gmail.com.

Chemical science
|October 17, 2025
PubMed
概括

研究人员开发了一个深度图形神经网络 (DGNN) 框架,以加快新抗生素的发现. 这种方法有效地从庞大的化学图书馆中识别出强有力的抗菌化合物,解决了对新型抗菌药物的关键需求.

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