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Molecular structures enumeration and virtual screening in the chemical space with RetroPath2.0

BACKGROUND: Network generation tools coupled with chemical reaction rules have been mainly developed for synthesis planning and more recently for metabolic engineering. Using the same core algorithm, these tools apply a set of rules to a source set of compounds, stopping when a sink set of compounds...

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Detalles Bibliográficos
Autores principales: Koch, Mathilde, Duigou, Thomas, Carbonell, Pablo, Faulon, Jean-Loup
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Springer International Publishing 2017
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5736515/
https://www.ncbi.nlm.nih.gov/pubmed/29260340
http://dx.doi.org/10.1186/s13321-017-0252-9