A Novel Scalarized Scaffold Hopping Algorithm with Graph-Based Variational Autoencoder for Discovery of JAK1 Inhibitors

[Image: see text] We have developed a graph-based Variational Autoencoder with Gaussian Mixture hidden space (GraphGMVAE), a deep learning approach for controllable magnitude of scaffold hopping in generative chemistry. It can effectively and accurately generate molecules from a given reference comp...

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Detalles Bibliográficos
Autores principales: Yu, Yang, Xu, Tingyang, Li, Jiawen, Qiu, Yaping, Rong, Yu, Gong, Zhen, Cheng, Xuemin, Dong, Liming, Liu, Wei, Li, Jin, Dou, Dengfeng, Huang, Junzhou
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2021
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8427782/
https://www.ncbi.nlm.nih.gov/pubmed/34514265
http://dx.doi.org/10.1021/acsomega.1c03613

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