Application of Generative Autoencoder in De Novo Molecular Design

A major challenge in computational chemistry is the generation of novel molecular structures with desirable pharmacological and physiochemical properties. In this work, we investigate the potential use of autoencoder, a deep learning methodology, for de novo molecular design. Various generative auto...

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Detalles Bibliográficos
Autores principales: Blaschke, Thomas, Olivecrona, Marcus, Engkvist, Ola, Bajorath, Jürgen, Chen, Hongming
Formato: Online Artículo Texto
Lenguaje:English
Publicado: John Wiley and Sons Inc. 2017
Materias:
Full Papers
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5836887/
https://www.ncbi.nlm.nih.gov/pubmed/29235269
http://dx.doi.org/10.1002/minf.201700123

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5836887/
https://www.ncbi.nlm.nih.gov/pubmed/29235269
http://dx.doi.org/10.1002/minf.201700123

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