提示SMILES:在化学语言模型中提示脚手架装饰和碎片链接

Morgan Thomas1, Mazen Ahmad2, Gary Tresadern2

  • 1Computational Science Laboratory, Universitat Pompeu Fabra, Barcelona Biomedical Research Park (PRBB), C Dr. Aguiader 88, 08003, Barcelona, Spain. morganthomas263@gmail.com.

PubMed
概括

本研究引入了一种使用基于SMILES的模型进行受约束分子生成的新方法. 它可以在不需要再培训的情况下进行脚手架装饰和碎片连接,增强药物设计应用.

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