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An exploration strategy improves the diversity of de novo ligands using deep reinforcement learning: a case for the adenosine A(2A) receptor

Over the last 5 years deep learning has progressed tremendously in both image recognition and natural language processing. Now it is increasingly applied to other data rich fields. In drug discovery, recurrent neural networks (RNNs) have been shown to be an effective method to generate novel chemica...

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Detalhes bibliográficos
Publicado no:J Cheminform
Main Authors: Liu, Xuhan, Ye, Kai, van Vlijmen, Herman W. T., IJzerman, Adriaan P., van Westen, Gerard J. P.
Formato: Artigo
Idioma:Inglês
Publicado em: Springer International Publishing 2019
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Acesso em linha:https://ncbi.nlm.nih.gov/pmc/articles/PMC6534880/
https://ncbi.nlm.nih.gov/pubmed/31127405
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1186/s13321-019-0355-6
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