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PaccMann(RL): De novo generation of hit-like anticancer molecules from transcriptomic data via reinforcement learning

With the advent of deep generative models in computational chemistry, in-silico drug design is undergoing an unprecedented transformation. Although deep learning approaches have shown potential in generating compounds with desired chemical properties, they disregard the cellular environment of targe...

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Detalles Bibliográficos
Publicado en:iScience
Main Authors: Born, Jannis, Manica, Matteo, Oskooei, Ali, Cadow, Joris, Markert, Greta, Rodríguez Martínez, María
Formato: Artigo
Idioma:Inglês
Publicado: Elsevier 2021
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Acceso en liña:https://ncbi.nlm.nih.gov/pmc/articles/PMC8022157/
https://ncbi.nlm.nih.gov/pubmed/33851095
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1016/j.isci.2021.102269
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