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Similar compounds versus similar conformers: complementarity between PubChem 2-D and 3-D neighboring sets
BACKGROUND: PubChem is a public repository for biological activities of small molecules. For the efficient use of its vast amount of chemical information, PubChem performs 2-dimensional (2-D) and 3-dimensional (3-D) neighborings, which precompute “neighbor” relationships between molecules in the Pub...
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| Publicado en: | J Cheminform |
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| Autores principales: | , , |
| Formato: | Artigo |
| Lenguaje: | Inglês |
| Publicado: |
Springer International Publishing
2016
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| Materias: | |
| Acceso en línea: | https://ncbi.nlm.nih.gov/pmc/articles/PMC5097428/ https://ncbi.nlm.nih.gov/pubmed/27872662 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1186/s13321-016-0163-1 |
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