Spectrophores as one-dimensional descriptors calculated from three-dimensional atomic properties: applications ranging from scaffold hopping to multi-target virtual screening

Spectrophores are novel descriptors that are calculated from the three-dimensional atomic properties of molecules. In our current implementation, the atomic properties that were used to calculate spectrophores include atomic partial charges, atomic lipophilicity indices, atomic shape deviations and...

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Detalles Bibliográficos
Autores principales: Gladysz, Rafaela, Dos Santos, Fabio Mendes, Langenaeker, Wilfried, Thijs, Gert, Augustyns, Koen, De Winter, Hans
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Springer International Publishing 2018
Materias:
Research Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5842169/
https://www.ncbi.nlm.nih.gov/pubmed/29516311
http://dx.doi.org/10.1186/s13321-018-0268-9

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5842169/
https://www.ncbi.nlm.nih.gov/pubmed/29516311
http://dx.doi.org/10.1186/s13321-018-0268-9

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