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

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 performin...

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Detalles Bibliográficos
Autores principales: Hu, Chao, Li, Song, Yang, Chenxing, Chen, Jun, Xiong, Yi, Fan, Guisheng, Liu, Hao, Hong, Liang
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Springer International Publishing 2023
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10548653/
https://www.ncbi.nlm.nih.gov/pubmed/37794460
http://dx.doi.org/10.1186/s13321-023-00766-0