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De Novo Design of Bioactive Small Molecules by Artificial Intelligence

Generative artificial intelligence offers a fresh view on molecular design. We present the first‐time prospective application of a deep learning model for designing new druglike compounds with desired activities. For this purpose, we trained a recurrent neural network to capture the constitution of...

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Detalhes bibliográficos
Publicado no:Mol Inform
Main Authors: Merk, Daniel, Friedrich, Lukas, Grisoni, Francesca, Schneider, Gisbert
Formato: Artigo
Idioma:Inglês
Publicado em: John Wiley and Sons Inc. 2018
Assuntos:
Acesso em linha:https://ncbi.nlm.nih.gov/pmc/articles/PMC5838524/
https://ncbi.nlm.nih.gov/pubmed/29319225
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1002/minf.201700153
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