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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...
| Autores principales: | , , , , , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
Springer International Publishing
2015
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| Materias: | |
| 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 |