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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...
| Autores principales: | , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
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Springer International Publishing
2016
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5097428/ https://www.ncbi.nlm.nih.gov/pubmed/27872662 http://dx.doi.org/10.1186/s13321-016-0163-1 |