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Pharmacophoric-constrained heterogeneous graph transformer model for molecular property prediction

Informative representation of molecules is a crucial prerequisite in AI-driven drug design and discovery. Pharmacophore information including functional groups and chemical reactions can indicate molecular properties, which have not been fully exploited by prior atom-based molecular graph representa...

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Detalles Bibliográficos
Autores principales:	Jiang, Yinghui, Jin, Shuting, Jin, Xurui, Xiao, Xianglu, Wu, Wenfan, Liu, Xiangrong, Zhang, Qiang, Zeng, Xiangxiang, Yang, Guang, Niu, Zhangming
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	Nature Publishing Group UK 2023
Materias:	Article
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10070395/ https://www.ncbi.nlm.nih.gov/pubmed/37012352 http://dx.doi.org/10.1038/s42004-023-00857-x

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