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A rotation-translation invariant molecular descriptor of partial charges and its use in ligand-based virtual screening
BACKGROUND: Measures of similarity for chemical molecules have been developed since the dawn of chemoinformatics. Molecular similarity has been measured by a variety of methods including molecular descriptor based similarity, common molecular fragments, graph matching and 3D methods such as shape ma...
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| Main Authors: | , , , |
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| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
BioMed Central
2014
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC4030740/ https://ncbi.nlm.nih.gov/pubmed/24887178 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1186/1758-2946-6-23 |
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