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A general approach for retrosynthetic molecular core analysis

Scaffold analysis of compound data sets has reemerged as a chemically interpretable alternative to machine learning for chemical space and structure–activity relationships analysis. In this context, analog series-based scaffolds (ASBS) are synthetically relevant core structures that represent indivi...

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Detalles Bibliográficos
Autores principales: Naveja, J. Jesús, Pilón-Jiménez, B. Angélica, Bajorath, Jürgen, Medina-Franco, José L.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Springer International Publishing 2019
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6760108/
https://www.ncbi.nlm.nih.gov/pubmed/33430974
http://dx.doi.org/10.1186/s13321-019-0380-5