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A de novo molecular generation method using latent vector based generative adversarial network

Deep learning methods applied to drug discovery have been used to generate novel structures. In this study, we propose a new deep learning architecture, LatentGAN, which combines an autoencoder and a generative adversarial neural network for de novo molecular design. We applied the method in two sce...

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Detalhes bibliográficos
Publicado no:J Cheminform
Main Authors: Prykhodko, Oleksii, Johansson, Simon Viet, Kotsias, Panagiotis-Christos, Arús-Pous, Josep, Bjerrum, Esben Jannik, Engkvist, Ola, Chen, Hongming
Formato: Artigo
Idioma:Inglês
Publicado em: Springer International Publishing 2019
Assuntos:
Acesso em linha:https://ncbi.nlm.nih.gov/pmc/articles/PMC6892210/
https://ncbi.nlm.nih.gov/pubmed/33430938
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1186/s13321-019-0397-9
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