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Galileo: Three-dimensional searching in large combinatorial fragment spaces on the example of pharmacophores

Fragment spaces are an efficient way to model large chemical spaces using a handful of small fragments and a few connection rules. The development of Enamine’s REAL Space has shown that large spaces of readily available compounds may be created this way. These are several orders of magnitude larger...

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Detalles Bibliográficos
Autores principales: Meyenburg, Christian, Dolfus, Uschi, Briem, Hans, Rarey, Matthias
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Springer International Publishing 2022
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10032335/
https://www.ncbi.nlm.nih.gov/pubmed/36418668
http://dx.doi.org/10.1007/s10822-022-00485-y