ScaffoldGVAE: scaffold generation and hopping of drug molecules via a variational autoencoder based on multi-view graph neural networks

Abstract In recent years, drug design has been revolutionized by the application of deep learning techniques, and molecule generation is a crucial aspect of this transformation. However, most of the current deep learning approaches do not explicitly consider and apply scaffold hopping strategy when...

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Główni autorzy:	Chao Hu, Song Li, Chenxing Yang, Jun Chen, Yi Xiong, Guisheng Fan, Hao Liu, Liang Hong
Format:	Artigo
Język:	Inglês
Wydane:	BMC 2023-10-01
Seria:	Journal of Cheminformatics
Hasła przedmiotowe:	Drug design Molecule generation Scaffold hopping Variational autoencoder Multi-view graph neural networks
Dostęp online:	https://doi.org/10.1186/s13321-023-00766-0
Etykiety:	Dodaj etykietę Nie ma etykietki, Dołącz pierwszą etykiete!