Enhancing reaction-based de novo design using a multi-label reaction class recommender

Reaction-based de novo design refers to the in-silico generation of novel chemical structures by combining reagents using structural transformations derived from known reactions. The driver for using reaction-based transformations is to increase the likelihood of the designed molecules being synthet...

Descripción completa

Detalles Bibliográficos
Autores principales: Ghiandoni, Gian Marco, Bodkin, Michael J., Chen, Beining, Hristozov, Dimitar, Wallace, James E. A., Webster, James, Gillet, Valerie J.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Springer International Publishing 2020
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7293200/
https://www.ncbi.nlm.nih.gov/pubmed/32112286
http://dx.doi.org/10.1007/s10822-020-00300-6

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7293200/
https://www.ncbi.nlm.nih.gov/pubmed/32112286
http://dx.doi.org/10.1007/s10822-020-00300-6

Ejemplares similares