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Deep reinforcement learning for de novo drug design

We have devised and implemented a novel computational strategy for de novo design of molecules with desired properties termed ReLeaSE (Reinforcement Learning for Structural Evolution). On the basis of deep and reinforcement learning (RL) approaches, ReLeaSE integrates two deep neural networks—genera...

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Xehetasun bibliografikoak
Argitaratua izan da:Sci Adv
Egile Nagusiak: Popova, Mariya, Isayev, Olexandr, Tropsha, Alexander
Formatua: Artigo
Hizkuntza:Inglês
Argitaratua: American Association for the Advancement of Science 2018
Gaiak:
Sarrera elektronikoa:https://ncbi.nlm.nih.gov/pmc/articles/PMC6059760/
https://ncbi.nlm.nih.gov/pubmed/30050984
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1126/sciadv.aap7885
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