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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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Dettagli Bibliografici
Pubblicato in:J Cheminform
Autori principali: Liu, Xuhan, Ye, Kai, van Vlijmen, Herman W. T., IJzerman, Adriaan P., van Westen, Gerard J. P.
Natura: Artigo
Lingua:Inglês
Pubblicazione: Springer International Publishing 2019
Soggetti:
Accesso online: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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