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Comparing structural fingerprints using a literature-based similarity benchmark
BACKGROUND: The concept of molecular similarity is one of the central ideas in cheminformatics, despite the fact that it is ill-defined and rather difficult to assess objectively. Here we propose a practical definition of molecular similarity in the context of drug discovery: molecules A and B are s...
| Autores principales: | , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
Springer International Publishing
2016
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4932683/ https://www.ncbi.nlm.nih.gov/pubmed/27382417 http://dx.doi.org/10.1186/s13321-016-0148-0 |