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

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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Bibliographic Details
Main Authors: Chao Hu, Song Li, Chenxing Yang, Jun Chen, Yi Xiong, Guisheng Fan, Hao Liu, Liang Hong
Format: Article
Language:English
Published: BMC 2023-10-01
Series:Journal of Cheminformatics
Subjects:
Drug design
Molecule generation
Scaffold hopping
Variational autoencoder
Multi-view graph neural networks
Online Access:https://doi.org/10.1186/s13321-023-00766-0

Internet

https://doi.org/10.1186/s13321-023-00766-0

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