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Exhaustive sampling of the fragment space associated to a molecule leading to the generation of conserved fragments

The first step in hit optimization is the identification of the pharmacophore, which is normally achieved by deconstruction of the hit molecule to generate “deletion analogues.” In silico fragmentation approaches often focus on the generation of small fragments that do not describe properly the frag...

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Detalles Bibliográficos
Autores principales: Heikamp, Kathrin, Zuccotto, Fabio, Kiczun, Michael, Ray, Peter, Gilbert, Ian H.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: John Wiley and Sons Inc. 2017
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5836963/
https://www.ncbi.nlm.nih.gov/pubmed/29063731
http://dx.doi.org/10.1111/cbdd.13129