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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...

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Detalhes bibliográficos
Publicado no:J Cheminform
Main Authors: O’Boyle, Noel M., Sayle, Roger A.
Formato: Artigo
Idioma:Inglês
Publicado em: Springer International Publishing 2016
Assuntos:
Acesso em linha:https://ncbi.nlm.nih.gov/pmc/articles/PMC4932683/
https://ncbi.nlm.nih.gov/pubmed/27382417
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1186/s13321-016-0148-0
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