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Effects of multiple conformers per compound upon 3-D similarity search and bioassay data analysis
BACKGROUND: To improve the utility of PubChem, a public repository containing biological activities of small molecules, the PubChem3D project adds computationally-derived three-dimensional (3-D) descriptions to the small-molecule records contained in the PubChem Compound database and provides variou...
| Autores principales: | , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
BioMed Central
2012
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3537644/ https://www.ncbi.nlm.nih.gov/pubmed/23134593 http://dx.doi.org/10.1186/1758-2946-4-28 |