Chemical space exploration based on recurrent neural networks: applications in discovering kinase inhibitors

With the rise of artificial intelligence (AI) in drug discovery, de novo molecular generation provides new ways to explore chemical space. However, because de novo molecular generation methods rely on abundant known molecules, generated molecules may have a problem of novelty. Novelty is important i...

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Detalles Bibliográficos
Autores principales: Li, Xuanyi, Xu, Yinqiu, Yao, Hequan, Lin, Kejiang
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Springer International Publishing 2020
Materias:
Research Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7278228/
https://www.ncbi.nlm.nih.gov/pubmed/33430983
http://dx.doi.org/10.1186/s13321-020-00446-3

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7278228/
https://www.ncbi.nlm.nih.gov/pubmed/33430983
http://dx.doi.org/10.1186/s13321-020-00446-3

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