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A probabilistic molecular fingerprint for big data settings

BACKGROUND: Among the various molecular fingerprints available to describe small organic molecules, extended connectivity fingerprint, up to four bonds (ECFP4) performs best in benchmarking drug analog recovery studies as it encodes substructures with a high level of detail. Unfortunately, ECFP4 req...

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Detalhes bibliográficos
Publicado no:J Cheminform
Main Authors: Probst, Daniel, Reymond, Jean-Louis
Formato: Artigo
Idioma:Inglês
Publicado em: Springer International Publishing 2018
Assuntos:
Acesso em linha:https://ncbi.nlm.nih.gov/pmc/articles/PMC6755601/
https://ncbi.nlm.nih.gov/pubmed/30564943
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1186/s13321-018-0321-8
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