Molecular Design Learned from the Natural Product Porphyra-334: Molecular Generation via Chemical Variational Autoencoder versus Database Mining via Similarity Search, A Comparative Study

[Image: see text] A comparative study is presented. The method via chemical variational autoencoder (VAE) and the method via similarity search are compared, focusing on their generation ability for new functional molecular design. Focusing on the natural porphyra-334 as a model molecule, we generate...

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Detalles Bibliográficos
Autores principales: Harada, Yuki, Hatakeyama, Makoto, Maeda, Shuichi, Gao, Qi, Koizumi, Kenichi, Sakamoto, Yuki, Ono, Yuuki, Nakamura, Shinichiro
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2022
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8928499/
https://www.ncbi.nlm.nih.gov/pubmed/35309498
http://dx.doi.org/10.1021/acsomega.1c06453

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