High-quality and universal empirical atomic charges for chemoinformatics applications

BACKGROUND: Partial atomic charges describe the distribution of electron density in a molecule and therefore provide clues to the chemical behaviour of molecules. Recently, these charges have become popular in chemoinformatics, as they are informative descriptors that can be utilised in pharmacophor...

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Detalles Bibliográficos
Autores principales: Geidl, Stanislav, Bouchal, Tomáš, Raček, Tomáš, Svobodová Vařeková, Radka, Hejret, Václav, Křenek, Aleš, Abagyan, Ruben, Koča, Jaroslav
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Springer International Publishing 2015
Materias:
Research Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4667495/
https://www.ncbi.nlm.nih.gov/pubmed/26633997
http://dx.doi.org/10.1186/s13321-015-0107-1

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4667495/
https://www.ncbi.nlm.nih.gov/pubmed/26633997
http://dx.doi.org/10.1186/s13321-015-0107-1

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