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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...
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| Publié dans: | J Cheminform |
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| Auteurs principaux: | , , , , , , , |
| Format: | Artigo |
| Langue: | Inglês |
| Publié: |
Springer International Publishing
2015
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| Sujets: | |
| Accès en ligne: | https://ncbi.nlm.nih.gov/pmc/articles/PMC4667495/ https://ncbi.nlm.nih.gov/pubmed/26633997 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1186/s13321-015-0107-1 |
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